4-Amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1359963-68-0

    Molecular formula
    C19H25N3O4

    SMILES
    CC1=C(C(=C2C(=N1)C=CC=C2OCC(C)(C)C(=O)NC(C)C)N)C(=O)O

  • Odor profile

    Fragrance
    Odorless 49.48%
    Grape 30.63%
    Cooling 28.83%
    Savory 26.76%
    Citrus 24.52%
    Milky 24.2%
    Grapefruit 22.16%
    Mint 21.56%
    Roasted 21.55%
    Musk 21.45%

     

    Flavor
    Bitter 58.03%
    Odorless 37.1%
    Bland 27.86%
    Mild 22.57%
    Fruity 21.43%
    Sweet-like 19.04%
    Orange flower 18.92%
    Broom 18.84%
    Cedarleaf 18.81%
    Heather 18.76%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.3 (neutral)

    Molecular weight
    359.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1012°C

    Flash point

    • 275.02 ˚C est.

    Solubility expt.

    • Soluble in 1.9 mM phosphate buffer, pH 7.1
    • Soluble (in ethanol)

  • Synonyms

    • 1359963-68-0
    • FEMA 4774
    • 4-amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylic acid
    • QCE6H7E9VS
    • Fema No. 4774
    • UNII-QCE6H7E9VS
    • FEMA4774
    • FEMA4774(S9632)
    • CHEMBL4561660
    • DTXSID001019836
    • 3-Quinolinecarboxylic acid, 4-amino-5-(2,2-dimethyl-3-((1-methylethyl)amino)-3-oxopropoxy)-2-methyl-
    • 4-amino-5-[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propoxy]-2-methylquinoline-3-carboxylic acid
    • 3-Quinolinecarboxylic acid, 4-amino-5-[2,2-dimethyl-3-[(1-methylethyl)amino]-3-oxopropoxy]-2-methyl-
    • SCHEMBL621646
    • RHXLOOCFQPJWBW-UHFFFAOYSA-N
    • DTXCID301477712
    • EX-A3476
    • BDBM50535477
    • AKOS040759522
    • AC-36418
    • BF168573
    • MS-25663
    • DB-107026
    • HY-139091
    • CS-0179574
    • 4-amino-5-[2-(isopropylcarbamoyl)-2,2-dimethylethoxy]-2-methylquinoline-3-carboxylic acid
    • 4-amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquino-line-3-carboxylic acid
    • 4-Amino-5-[2,2-dimethyl-3-[(1-methylethyl)amino]-3-oxopropoxy]-2-methyl-3-quinolinecarboxylic acid

  • Applications

    Chemical name: 4-Amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylic acid; CAS number: 1359963-68-0. The compound is primarily used as an intermediate in pharmaceutical synthesis and as a building block for heterocyclic quinoline-containing compounds in medicinal chemistry; it may serve in early-stage lead generation and library diversification thanks to its quinoline core and a carboxylic acid group amenable to amide coupling, and its bulky substituents provide functionalization options; it is also evaluated as a research reagent for method development and may function as a precursor for functional materials in polymers or coatings after appropriate derivatization; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.67
    methanol 44.38
    isopropanol 14.08
    water 0.69
    ethyl acetate 8.59
    n-propanol 23.23
    acetone 20.59
    n-butanol 16.75
    acetonitrile 7.92
    DMF 92.06
    toluene 1.43
    isobutanol 16.23
    1,4-dioxane 6.5
    methyl acetate 11.5
    THF 56.05
    2-butanone 22.34
    n-pentanol 15.37
    sec-butanol 14.66
    n-hexane 0.2
    ethylene glycol 20.24
    NMP 147.93
    cyclohexane 0.09
    DMSO 152.73
    n-butyl acetate 8.24
    n-octanol 3.61
    chloroform 26.71
    n-propyl acetate 8.89
    acetic acid 94.44
    dichloromethane 30.93
    cyclohexanone 32.32
    propylene glycol 40.04
    isopropyl acetate 5.44
    DMAc 127.5
    2-ethoxyethanol 41.22
    isopentanol 13.69
    n-heptane 0.13
    ethyl formate 13.58
    1,2-dichloroethane 15.92
    n-hexanol 8.24
    2-methoxyethanol 81.82
    isobutyl acetate 6.68
    tetrachloromethane 2.29
    n-pentyl acetate 9.53
    transcutol 51.31
    n-heptanol 7.02
    ethylbenzene 0.9
    MIBK 10.38
    2-propoxyethanol 44.38
    tert-butanol 10.88
    MTBE 2.89
    2-butoxyethanol 28.24
    propionic acid 38.38
    o-xylene 1.17
    formic acid 77.39
    diethyl ether 2.68
    m-xylene 1.56
    p-xylene 1.6
    chlorobenzene 4.12
    dimethyl carbonate 13.76
    n-octane 0.08
    formamide 69.06
    cyclopentanone 70.99
    2-pentanone 16.3
    anisole 2.87
    cyclopentyl methyl ether 10.49
    gamma-butyrolactone 86.23
    1-methoxy-2-propanol 66.52
    pyridine 12.62
    3-pentanone 9.98
    furfural 62.59
    n-dodecane 0.06
    diethylene glycol 47.94
    diisopropyl ether 0.73
    tert-amyl alcohol 11.77
    acetylacetone 18.85
    n-hexadecane 0.07
    acetophenone 9.27
    methyl propionate 18.4
    isopentyl acetate 8.89
    trichloroethylene 44.57
    n-nonanol 3.66
    cyclohexanol 8.16
    benzyl alcohol 11.35
    2-ethylhexanol 3.81
    isooctanol 5.86
    dipropyl ether 2.2
    1,2-dichlorobenzene 5.16
    ethyl lactate 15.55
    propylene carbonate 35.56
    n-methylformamide 55.05
    2-pentanol 7.17
    n-pentane 0.15
    1-propoxy-2-propanol 25.09
    1-methoxy-2-propyl acetate 17.56
    2-(2-methoxypropoxy) propanol 21.63
    mesitylene 0.78
    ε-caprolactone 33.32
    p-cymene 1.2
    epichlorohydrin 88.46
    1,1,1-trichloroethane 8.86
    2-aminoethanol 36.86
    morpholine-4-carbaldehyde 71.76
    sulfolane 162.65
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 18.29
    n-hexyl acetate 9.59
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 27.03
    sec-butyl acetate 5.06
    tert-butyl acetate 7.14
    decalin 0.12
    glycerin 73.53
    diglyme 39.27
    acrylic acid 48.09
    isopropyl myristate 2.22
    n-butyric acid 35.3
    acetyl acetate 5.79
    di(2-ethylhexyl) phthalate 8.24
    ethyl propionate 7.2
    nitromethane 88.05
    1,2-diethoxyethane 5.27
    benzonitrile 8.33
    trioctyl phosphate 5.58
    1-bromopropane 5.22
    gamma-valerolactone 100.61
    n-decanol 2.34
    triethyl phosphate 5.12
    4-methyl-2-pentanol 4.82
    propionitrile 8.12
    vinylene carbonate 31.22
    1,1,2-trichlorotrifluoroethane 96.77
    DMS 12.03
    cumene 0.92
    2-octanol 3.65
    2-hexanone 11.69
    octyl acetate 4.03
    limonene 1.4
    1,2-dimethoxyethane 25.88
    ethyl orthosilicate 4.38
    tributyl phosphate 5.79
    diacetone alcohol 28.14
    N,N-dimethylaniline 3.09
    acrylonitrile 15.64
    aniline 6.17
    1,3-propanediol 42.8
    bromobenzene 3.07
    dibromomethane 14.06
    1,1,2,2-tetrachloroethane 31.67
    2-methyl-cyclohexyl acetate 7.24
    tetrabutyl urea 8.31
    diisobutyl methanol 2.16
    2-phenylethanol 11.25
    styrene 0.92
    dioctyl adipate 5.35
    dimethyl sulfate 42.91
    ethyl butyrate 5.51
    methyl lactate 33.73
    butyl lactate 18.71
    diethyl carbonate 3.97
    propanediol butyl ether 30.4
    triethyl orthoformate 4.84
    p-tert-butyltoluene 1.01
    methyl 4-tert-butylbenzoate 15.21
    morpholine 19.19
    tert-butylamine 2.54
    n-dodecanol 1.43
    dimethoxymethane 35.76
    ethylene carbonate 20.7
    cyrene 40.5
    2-ethoxyethyl acetate 17.43
    2-ethylhexyl acetate 6.29
    1,2,4-trichlorobenzene 8.49
    4-methylpyridine 11.7
    dibutyl ether 1.43
    2,6-dimethyl-4-heptanol 2.16
    DEF 22.52
    dimethyl isosorbide 36.12
    tetrachloroethylene 17.19
    eugenol 19.22
    triacetin 16.49
    span 80 20.58
    1,4-butanediol 22.95
    1,1-dichloroethane 10.56
    2-methyl-1-pentanol 12.48
    methyl formate 40.39
    2-methyl-1-butanol 15.79
    n-decane 0.11
    butyronitrile 8.02
    3,7-dimethyl-1-octanol 3.62
    1-chlorooctane 0.84
    1-chlorotetradecane 0.28
    n-nonane 0.1
    undecane 0.08
    tert-butylcyclohexane 0.14
    cyclooctane 0.05
    cyclopentanol 17.77
    tetrahydropyran 5.72
    tert-amyl methyl ether 3.81
    2,5,8-trioxanonane 25.77
    1-hexene 1.04
    2-isopropoxyethanol 24.16
    2,2,2-trifluoroethanol 45.28
    methyl butyrate 11.59

    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