Demeclocycline

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  • Identifiers

    CAS number
    127-33-3

    Molecular formula
    C21H21ClN2O8

    SMILES
    CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O

  • Odor profile

    Fragrance
    Odorless 76.93%
    Sweet 25.46%
    Savory 22.31%
    Bitter 20.62%
    Cooling 20.01%
    Burnt 18.92%
    Milky 17.9%
    Spicy 15.11%
    Phenolic 14.84%
    Caramellic 14.09%

     

    Flavor
    Bitter 89.07%
    Odorless 36.97%
    Bland 25.45%
    Sweet-like 21.4%
    Very mild 20.14%
    Cedarleaf 19.76%
    Nitrile 19.06%
    Lovage 18.48%
    Basil 18.11%
    Taco 18.08%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    6.08 (neutral)

    Molecular weight
    464.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    539°C

    Flash point

    • 297.96 ˚C est.

  • Synonyms

    • demeclocycline
    • Demethylchlortetracycline
    • 127-33-3
    • DMCT
    • Ledermycin
    • Demethylchlortetracyclin
    • Demeclociclina
    • 6-Demethyl-7-chlorotetracycline
    • 7-Chloro-6-demethyltetracycline
    • Demeclocyclinum
    • Declomycin
    • Demethylchlorotetracycline
    • Demethylchlortetracyclinum
    • 6-Demethylchlorotetracycline
    • Tri-demethylchlortetracycline
    • Mexocine
    • 6-Demethylchlortetracycline
    • Demeclocyclinum [INN-Latin]
    • Demeclociclina [INN-Spanish]
    • DMCTC
    • Novotriclina
    • Demeclor
    • Demetraclin
    • Diuciclin
    • Perciclina
    • Sumaclina
    • Deganol
    • DMCT (antibiotic)
    • CHEBI:4392
    • Demethylchlortetracycline base
    • 5R5W9ICI6O
    • 6-Demethyl-7-chlortetracycline
    • (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    • 127-33-3 (free base)
    • Chlortetracycline, 6-demethyl-
    • (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
    • 7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide
    • Tetracycline, 7-chloro-6-demethyl-
    • RP 10192
    • [4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide
    • Demeclocycline [USAN:BAN]
    • Demethylchlortetracycline (JAN)
    • DEMETHYLCHLORTETRACYCLINE [JAN]
    • 6-Demetil-7-clorotetraciclina
    • HSDB 3051
    • Methylchlorotetracycline
    • EINECS 204-834-8
    • UNII-5R5W9ICI6O
    • 6-Demetil-7-clorotetraciclina [Italian]
    • Demeclocycline [USP:INN:BAN]
    • Demeclocycline (USP)
    • Spectrum_000896
    • Prestwick0_000753
    • Prestwick1_000753
    • Prestwick2_000753
    • Prestwick3_000753
    • Spectrum2_001132
    • Spectrum3_000378
    • Spectrum4_000313
    • Spectrum5_000831
    • Demeclocycline (Standard)
    • DEMECLOCYCLINE [MI]
    • SCHEMBL3252
    • CHEMBL1591
    • DEMECLOCYCLINE [INN]
    • Lopac0_000421
    • BSPBio_000766
    • BSPBio_002135
    • DEMECLOCYCLINE [HSDB]
    • KBioGR_000926
    • KBioSS_001376
    • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-
    • DEMECLOCYCLINE [VANDF]
    • DivK1c_000863
    • SCHEMBL516084
    • SPBio_001023
    • SPBio_002705
    • DEMECLOCYCLINE [MART.]
    • BPBio1_000844
    • DEMECLOCYCLINE [WHO-DD]
    • DTXSID1022893
    • SCHEMBL13169106
    • SCHEMBL17710674
    • SCHEMBL23723072
    • GTPL10905
    • KBio1_000863
    • KBio2_001376
    • KBio2_003944
    • KBio2_006512
    • KBio3_001355
    • NINDS_000863
    • 2-NAPHTHACENECARBOXAMIDE, 7-CHLORO-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-
    • RKL10089
    • BDBM50417134
    • DEMECLOCYCLINE [USP MONOGRAPH]
    • AKOS040740988
    • CCG-204513
    • DB00618
    • HY-121268R
    • SDCCGSBI-0050406.P005
    • IDI1_000863
    • SMP1_000091
    • NCGC00162149-02
    • NCGC00162149-03
    • NCGC00162149-04
    • NCGC00162149-06
    • NCGC00162149-10
    • NCGC00162149-14
    • 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-
    • DA-62760
    • SBI-0050406.P004
    • HY-121268
    • CS-0081339
    • NS00011893
    • D03680
    • AB00053449_04
    • EN300-37299894
    • SR-01000000066
    • Q2736402
    • SR-01000000066-4
    • CHLORTETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
    • (4S,4As,5as,6s,12as)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,3,12-trione
    • (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    • 1165453-98-4
    • 7-Chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide

  • Applications

    Applications of Demeclocycline (CAS 127-33-3) include pharmaceutical use as a tetracycline-class antibiotic; veterinary medicine as an antibiotic for animals; research and biotechnology contexts where it is used as a laboratory antibiotic in microbiology assays; and analytical reference or quantification standards for methods involving tetracycline compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.64
    methanol 1.67
    isopropanol 0.19
    water 0.02
    ethyl acetate 0.35
    n-propanol 0.43
    acetone 0.41
    n-butanol 0.23
    acetonitrile 0.35
    DMF 7.27
    toluene 0.13
    isobutanol 0.16
    1,4-dioxane 1.97
    methyl acetate 0.51
    THF 3.78
    2-butanone 0.58
    n-pentanol 0.28
    sec-butanol 0.14
    n-hexane 0.02
    ethylene glycol 1.95
    NMP 11.88
    cyclohexane 0.02
    DMSO 7.88
    n-butyl acetate 0.26
    n-octanol 0.1
    chloroform 0.26
    n-propyl acetate 0.35
    acetic acid 1.62
    dichloromethane 0.36
    cyclohexanone 1.22
    propylene glycol 0.89
    isopropyl acetate 0.14
    DMAc 7.1
    2-ethoxyethanol 2.89
    isopentanol 0.12
    n-heptane 0.02
    ethyl formate 0.56
    1,2-dichloroethane 0.3
    n-hexanol 0.21
    2-methoxyethanol 6.19
    isobutyl acetate 0.13
    tetrachloromethane 0.06
    n-pentyl acetate 0.25
    transcutol 1.2
    n-heptanol 0.21
    ethylbenzene 0.1
    MIBK 0.16
    2-propoxyethanol 2.89
    tert-butanol 0.11
    MTBE 0.05
    2-butoxyethanol 1.5
    propionic acid 0.67
    o-xylene 0.09
    formic acid 6.87
    diethyl ether 0.21
    m-xylene 0.08
    p-xylene 0.12
    chlorobenzene 0.09
    dimethyl carbonate 1.02
    n-octane 0.01
    formamide 6.79
    cyclopentanone 2.67
    2-pentanone 0.36
    anisole 0.22
    cyclopentyl methyl ether 0.56
    gamma-butyrolactone 3.92
    1-methoxy-2-propanol 2.42
    pyridine 1.69
    3-pentanone 0.38
    furfural 3.6
    n-dodecane 0.0
    diethylene glycol 4.94
    diisopropyl ether 0.03
    tert-amyl alcohol 0.09
    acetylacetone 0.56
    n-hexadecane 0.01
    acetophenone 0.45
    methyl propionate 0.81
    isopentyl acetate 0.16
    trichloroethylene 0.59
    n-nonanol 0.11
    cyclohexanol 0.19
    benzyl alcohol 0.49
    2-ethylhexanol 0.1
    isooctanol 0.12
    dipropyl ether 0.23
    1,2-dichlorobenzene 0.09
    ethyl lactate 0.7
    propylene carbonate 0.84
    n-methylformamide 4.45
    2-pentanol 0.08
    n-pentane 0.01
    1-propoxy-2-propanol 1.01
    1-methoxy-2-propyl acetate 0.67
    2-(2-methoxypropoxy) propanol 0.7
    mesitylene 0.04
    ε-caprolactone 1.24
    p-cymene 0.05
    epichlorohydrin 2.77
    1,1,1-trichloroethane 0.07
    2-aminoethanol 1.79
    morpholine-4-carbaldehyde 9.13
    sulfolane 7.85
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.71
    n-hexyl acetate 0.17
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.04
    sec-butyl acetate 0.13
    tert-butyl acetate 0.13
    decalin 0.01
    glycerin 4.52
    diglyme 2.22
    acrylic acid 1.38
    isopropyl myristate 0.05
    n-butyric acid 0.45
    acetyl acetate 0.21
    di(2-ethylhexyl) phthalate 0.17
    ethyl propionate 0.35
    nitromethane 3.26
    1,2-diethoxyethane 0.31
    benzonitrile 0.32
    trioctyl phosphate 0.13
    1-bromopropane 0.11
    gamma-valerolactone 6.95
    n-decanol 0.07
    triethyl phosphate 0.2
    4-methyl-2-pentanol 0.04
    propionitrile 0.39
    vinylene carbonate 1.01
    1,1,2-trichlorotrifluoroethane 5.58
    DMS 0.38
    cumene 0.05
    2-octanol 0.09
    2-hexanone 0.42
    octyl acetate 0.11
    limonene 0.05
    1,2-dimethoxyethane 3.32
    ethyl orthosilicate 0.16
    tributyl phosphate 0.11
    diacetone alcohol 0.61
    N,N-dimethylaniline 0.23
    acrylonitrile 0.95
    aniline 0.31
    1,3-propanediol 1.58
    bromobenzene 0.06
    dibromomethane 0.18
    1,1,2,2-tetrachloroethane 0.43
    2-methyl-cyclohexyl acetate 0.21
    tetrabutyl urea 0.27
    diisobutyl methanol 0.04
    2-phenylethanol 0.44
    styrene 0.09
    dioctyl adipate 0.14
    dimethyl sulfate 2.14
    ethyl butyrate 0.24
    methyl lactate 1.78
    butyl lactate 0.48
    diethyl carbonate 0.18
    propanediol butyl ether 0.98
    triethyl orthoformate 0.24
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.44
    morpholine 2.85
    tert-butylamine 0.03
    n-dodecanol 0.05
    dimethoxymethane 3.61
    ethylene carbonate 0.7
    cyrene 2.75
    2-ethoxyethyl acetate 0.59
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.15
    4-methylpyridine 0.7
    dibutyl ether 0.07
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.2
    dimethyl isosorbide 1.75
    tetrachloroethylene 0.5
    eugenol 0.78
    triacetin 0.35
    span 80 0.62
    1,4-butanediol 0.78
    1,1-dichloroethane 0.08
    2-methyl-1-pentanol 0.14
    methyl formate 2.89
    2-methyl-1-butanol 0.14
    n-decane 0.01
    butyronitrile 0.25
    3,7-dimethyl-1-octanol 0.05
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.45
    tetrahydropyran 0.58
    tert-amyl methyl ether 0.08
    2,5,8-trioxanonane 1.47
    1-hexene 0.09
    2-isopropoxyethanol 1.0
    2,2,2-trifluoroethanol 1.28
    methyl butyrate 0.51

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction