Levocetirizine

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  • Identifiers

    CAS number
    130018-77-8

    Molecular formula
    C21H25ClN2O3

    SMILES
    C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl

  • Odor profile

    Fragrance
    Odorless 39.3%
    Sweet 34.34%
    Animal 27.98%
    Floral 26.71%
    Honey 24.86%
    Bitter 22.87%
    Fishy 22.59%
    Fruity 19.78%
    Grape 19.58%
    Cooked 19.03%

     

    Flavor
    Bitter 58.95%
    Odorless 38.2%
    Mild 29.69%
    Fruity 24.87%
    Bland 21.87%
    Sweet-like 21.34%
    Orange flower 19.93%
    Orange blossom 19.83%
    Nitrile 19.82%
    Alkaline 19.45%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.25 (neutral)

    Molecular weight
    388.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 205-208

    Boiling point

    • 542.1 undefined

    Flash point

    • 251.74 ˚C est.

  • Synonyms

    • Levocetirizine
    • 130018-77-8
    • (R)-cetirizine
    • (-)-Cetirizine
    • Xarlin
    • Xazal
    • Cetirizine, (r)-
    • Cetirizine (r)-form
    • Cetirizine, (-)-
    • Levocetirizina
    • UNII-6U5EA9RT2O
    • 6U5EA9RT2O
    • Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-
    • Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-
    • (R)-2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid
    • DTXSID60156294
    • 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
    • levocetrizine
    • LEVOCETIRIZINE (MART.)
    • LEVOCETIRIZINE [MART.]
    • (2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
    • Levocetirizine (dihydrochloride)
    • 2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
    • ACETIC ACID, (2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)-1-PIPERAZINYL)ETHOXY)
    • SMR000466315
    • levocetirizinum
    • (R)-Cetirizine (dihydrochloride)
    • Vozet
    • R-levocetirizine
    • (2-{4-[(R)-(4-Chlorophenyl)phenylmethyl]piperazin-1-yl}ethoxy)acetic acid
    • Levocetirizine [USAN:INN:BAN]
    • (2-(4-((R)-(4-CHLOROPHENYL)PHENYLMETHYL)PIPERAZIN-1-YL)ETHOXY)ACETIC ACID
    • 2-(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid
    • Xazal (TN)
    • Levocetirizine [INN]
    • Cetirizine (-) isomer
    • SCHEMBL4914
    • Levocetirizine (USAN/INN)
    • LEVOCETIRIZINE [USAN]
    • MLS000759420
    • MLS001401375
    • BIDD:GT0791
    • LEVOCETIRIZINE [VANDF]
    • Singulair and xyzal combination
    • GTPL1214
    • LEVOCETIRIZINE [WHO-DD]
    • CHEMBL1201191
    • DTXCID1078785
    • BDBM85030
    • CHEBI:94559
    • HCP1102
    • R06AE09
    • ZKLPARSLTMPFCP-OAQYLSRUSA-N
    • HMS2051N10
    • HMS2231M24
    • CETIRIZINE (R)-FORM [MI]
    • HCP 1102
    • HY-B0814
    • PDSP1_000117
    • PDSP1_000269
    • PDSP2_000117
    • PDSP2_000268
    • s5864
    • (2-(4-((R)-p-chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid
    • (2-(4-((R-p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid
    • AKOS016844241
    • CCG-101021
    • DB06282
    • NCGC00263567-04
    • AC-15295
    • CS-0012812
    • NS00071601
    • D07402
    • G13265
    • AB00639972-08
    • EN300-20600167
    • Q421091
    • BRD-K27184429-300-01-3
    • H230000000
    • 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid

  • Applications

    Levocetirizine, CAS 130018-77-8, is primarily used as an active pharmaceutical ingredient in allergy-related formulations, formulated into tablets, orodispersible tablets, and oral solutions. It is also used in fixed-dose combination products with other antihistamines or decongestants in certain markets. In pharmaceutical R&D and quality control, it can serve as a reference standard for analytical methods and assessments of enantiomeric purity. It is involved in industrial-scale manufacturing and process development to supply the API at large scale.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.98
    methanol 18.62
    isopropanol 2.11
    water 0.36
    ethyl acetate 2.31
    n-propanol 7.01
    acetone 5.0
    n-butanol 4.38
    acetonitrile 0.81
    DMF 48.87
    toluene 2.19
    isobutanol 3.82
    1,4-dioxane 3.38
    methyl acetate 2.5
    THF 13.2
    2-butanone 6.25
    n-pentanol 4.38
    sec-butanol 3.08
    n-hexane 0.03
    ethylene glycol 8.05
    NMP 45.75
    cyclohexane 0.06
    DMSO 100.93
    n-butyl acetate 2.47
    n-octanol 1.28
    chloroform 17.16
    n-propyl acetate 3.44
    acetic acid 26.85
    dichloromethane 15.49
    cyclohexanone 16.37
    propylene glycol 12.75
    isopropyl acetate 1.85
    DMAc 104.48
    2-ethoxyethanol 40.94
    isopentanol 3.53
    n-heptane 0.07
    ethyl formate 6.32
    1,2-dichloroethane 8.22
    n-hexanol 2.31
    2-methoxyethanol 54.85
    isobutyl acetate 2.17
    tetrachloromethane 1.61
    n-pentyl acetate 3.19
    transcutol 48.89
    n-heptanol 2.66
    ethylbenzene 0.85
    MIBK 3.4
    2-propoxyethanol 21.26
    tert-butanol 1.68
    MTBE 0.61
    2-butoxyethanol 15.68
    propionic acid 11.31
    o-xylene 1.71
    formic acid 45.18
    diethyl ether 0.6
    m-xylene 1.8
    p-xylene 1.11
    chlorobenzene 2.74
    dimethyl carbonate 4.76
    n-octane 0.05
    formamide 51.56
    cyclopentanone 25.8
    2-pentanone 4.83
    anisole 2.71
    cyclopentyl methyl ether 4.34
    gamma-butyrolactone 27.72
    1-methoxy-2-propanol 28.97
    pyridine 9.02
    3-pentanone 3.45
    furfural 35.91
    n-dodecane 0.04
    diethylene glycol 26.6
    diisopropyl ether 0.24
    tert-amyl alcohol 2.82
    acetylacetone 8.03
    n-hexadecane 0.04
    acetophenone 7.28
    methyl propionate 5.17
    isopentyl acetate 2.85
    trichloroethylene 29.87
    n-nonanol 1.47
    cyclohexanol 4.42
    benzyl alcohol 10.66
    2-ethylhexanol 1.62
    isooctanol 2.51
    dipropyl ether 1.05
    1,2-dichlorobenzene 3.62
    ethyl lactate 9.23
    propylene carbonate 13.81
    n-methylformamide 27.33
    2-pentanol 1.59
    n-pentane 0.04
    1-propoxy-2-propanol 11.44
    1-methoxy-2-propyl acetate 8.48
    2-(2-methoxypropoxy) propanol 13.63
    mesitylene 0.9
    ε-caprolactone 15.75
    p-cymene 1.05
    epichlorohydrin 34.75
    1,1,1-trichloroethane 3.85
    2-aminoethanol 18.88
    morpholine-4-carbaldehyde 44.48
    sulfolane 62.05
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 4.33
    n-hexyl acetate 2.56
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 17.57
    sec-butyl acetate 1.93
    tert-butyl acetate 2.28
    decalin 0.08
    glycerin 31.53
    diglyme 32.63
    acrylic acid 15.06
    isopropyl myristate 0.96
    n-butyric acid 12.99
    acetyl acetate 2.56
    di(2-ethylhexyl) phthalate 3.53
    ethyl propionate 2.73
    nitromethane 27.96
    1,2-diethoxyethane 3.75
    benzonitrile 4.65
    trioctyl phosphate 2.05
    1-bromopropane 1.87
    gamma-valerolactone 54.08
    n-decanol 1.01
    triethyl phosphate 3.35
    4-methyl-2-pentanol 1.24
    propionitrile 1.24
    vinylene carbonate 14.86
    1,1,2-trichlorotrifluoroethane 77.28
    DMS 4.4
    cumene 0.75
    2-octanol 1.21
    2-hexanone 3.83
    octyl acetate 1.62
    limonene 1.21
    1,2-dimethoxyethane 19.06
    ethyl orthosilicate 2.92
    tributyl phosphate 2.22
    diacetone alcohol 10.55
    N,N-dimethylaniline 2.94
    acrylonitrile 3.09
    aniline 6.48
    1,3-propanediol 19.52
    bromobenzene 2.2
    dibromomethane 6.66
    1,1,2,2-tetrachloroethane 23.5
    2-methyl-cyclohexyl acetate 3.98
    tetrabutyl urea 3.9
    diisobutyl methanol 0.84
    2-phenylethanol 6.51
    styrene 0.97
    dioctyl adipate 2.96
    dimethyl sulfate 17.57
    ethyl butyrate 2.95
    methyl lactate 15.42
    butyl lactate 8.36
    diethyl carbonate 2.42
    propanediol butyl ether 14.41
    triethyl orthoformate 3.38
    p-tert-butyltoluene 0.9
    methyl 4-tert-butylbenzoate 9.49
    morpholine 9.91
    tert-butylamine 0.49
    n-dodecanol 0.67
    dimethoxymethane 17.06
    ethylene carbonate 9.97
    cyrene 25.1
    2-ethoxyethyl acetate 7.76
    2-ethylhexyl acetate 2.16
    1,2,4-trichlorobenzene 5.89
    4-methylpyridine 7.04
    dibutyl ether 0.7
    2,6-dimethyl-4-heptanol 0.84
    DEF 11.77
    dimethyl isosorbide 20.46
    tetrachloroethylene 15.65
    eugenol 12.63
    triacetin 7.62
    span 80 9.87
    1,4-butanediol 10.51
    1,1-dichloroethane 3.77
    2-methyl-1-pentanol 4.13
    methyl formate 18.07
    2-methyl-1-butanol 4.67
    n-decane 0.07
    butyronitrile 1.47
    3,7-dimethyl-1-octanol 1.4
    1-chlorooctane 0.41
    1-chlorotetradecane 0.16
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.07
    cyclooctane 0.04
    cyclopentanol 6.25
    tetrahydropyran 2.58
    tert-amyl methyl ether 1.2
    2,5,8-trioxanonane 22.19
    1-hexene 0.23
    2-isopropoxyethanol 16.51
    2,2,2-trifluoroethanol 17.05
    methyl butyrate 5.11

    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