Camalexin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    135531-86-1

    Molecular formula
    C11H8N2S

    SMILES
    C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Burnt 51.69%
    Meaty 44.2%
    Roasted 40.35%
    Nutty 39.17%
    Sulfurous 37.82%
    Earthy 35.28%
    Musty 35.19%
    Cheesy 34.96%
    Coffee 33.57%
    Animal 32.58%

     

    Flavor
    Bitter 74.85%
    Roasted 29.28%
    Coffee 24.91%
    Very strong 23.17%
    Indole 22.93%
    Moth ball 22.73%
    Cereal 22.56%
    Naphthelene 22.0%
    Nutty 21.67%
    Corn 21.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.05 (weak acid)

    Molecular weight
    200.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Melting point expt.

    • 134 - 137 °C

    Flash point

    • 198.11 ˚C est.

  • Synonyms

    • Camalexin
    • 135531-86-1
    • 3-(1,3-thiazol-2-yl)-1H-indole
    • 2-(1H-indol-3-yl)-1,3-thiazole
    • 3-(thiazol-2-yl)indole
    • 3-thiazol-2'-yl-indole
    • QY3Z69LA99
    • CHEBI:22990
    • DTXSID901032122
    • 3-thiazol-2'-ylindole
    • RefChem:123096
    • DTXCID401517125
    • 1H-indole, 3-(2-thiazolyl)-
    • (2z)-2-Indol-3-Ylidene-3h-1,3-Thiazole
    • 3-(2-Thiazolyl)-1H-indole
    • Camalexin?
    • 3-(2-thiazolyl)indole
    • 2-(3-Indolyl)thiazole
    • 3-thiazol-2-yl-1H-indole
    • 2-(1H-indol-3-yl)thiazole
    • SCHEMBL343413
    • CHEMBL239716
    • orb1309879
    • SCHEMBL5547503
    • Camalexin, >=98% (HPLC)
    • SCHEMBL20582828
    • HMS6019A08
    • MFCD18451889
    • NSC804228
    • AKOS030257626
    • EBC-616404
    • NSC-804228
    • AS-16652
    • DA-62018
    • HY-119502
    • CS-0068593
    • C21721
    • E75026
    • F547801
    • Q19903715
    • 7WB
    • InChI=1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13
    • 135531-86-1

  • Applications

    Camalexin is a plant-derived phytoalexin known for antimicrobial activity. In practice, it is mainly considered a target for research in pharmaceutical and agricultural science. Typical applications include: (1) drug discovery and development as a lead compound for antifungal/antimicrobial agents; (2) plant biology and crop protection research, evaluating the role of phytoalexins in plant–pathogen interactions; (3) chemical biology and analytical studies such as metabolomics and plant metabolism research; (4) analytical reference standards for identifying and quantifying phytoalexins in plant samples. Use should be conducted within the bounds of local regulations and formulation/intent constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.14
    methanol 18.09
    isopropanol 10.1
    water 0.02
    ethyl acetate 12.23
    n-propanol 15.64
    acetone 28.34
    n-butanol 16.11
    acetonitrile 3.76
    DMF 119.57
    toluene 2.54
    isobutanol 12.13
    1,4-dioxane 22.82
    methyl acetate 15.04
    THF 85.6
    2-butanone 26.39
    n-pentanol 17.9
    sec-butanol 11.83
    n-hexane 0.21
    ethylene glycol 9.2
    NMP 48.75
    cyclohexane 0.22
    DMSO 65.0
    n-butyl acetate 9.56
    n-octanol 8.83
    chloroform 10.01
    n-propyl acetate 12.96
    acetic acid 12.77
    dichloromethane 10.75
    cyclohexanone 31.51
    propylene glycol 11.64
    isopropyl acetate 8.66
    DMAc 89.72
    2-ethoxyethanol 43.98
    isopentanol 15.25
    n-heptane 0.55
    ethyl formate 11.58
    1,2-dichloroethane 9.19
    n-hexanol 14.44
    2-methoxyethanol 66.61
    isobutyl acetate 11.7
    tetrachloromethane 1.1
    n-pentyl acetate 13.42
    transcutol 78.37
    n-heptanol 12.28
    ethylbenzene 2.78
    MIBK 15.7
    2-propoxyethanol 39.71
    tert-butanol 10.54
    MTBE 6.38
    2-butoxyethanol 29.32
    propionic acid 10.21
    o-xylene 2.16
    formic acid 7.95
    diethyl ether 6.6
    m-xylene 2.5
    p-xylene 4.31
    chlorobenzene 6.36
    dimethyl carbonate 12.21
    n-octane 0.36
    formamide 15.94
    cyclopentanone 51.77
    2-pentanone 22.32
    anisole 14.59
    cyclopentyl methyl ether 17.79
    gamma-butyrolactone 40.57
    1-methoxy-2-propanol 44.9
    pyridine 25.18
    3-pentanone 14.33
    furfural 44.37
    n-dodecane 0.52
    diethylene glycol 38.05
    diisopropyl ether 2.05
    tert-amyl alcohol 11.36
    acetylacetone 23.14
    n-hexadecane 0.58
    acetophenone 20.12
    methyl propionate 17.36
    isopentyl acetate 11.66
    trichloroethylene 22.09
    n-nonanol 9.81
    cyclohexanol 10.65
    benzyl alcohol 21.19
    2-ethylhexanol 9.63
    isooctanol 11.4
    dipropyl ether 7.49
    1,2-dichlorobenzene 7.05
    ethyl lactate 13.26
    propylene carbonate 18.38
    n-methylformamide 28.86
    2-pentanol 9.26
    n-pentane 0.18
    1-propoxy-2-propanol 23.13
    1-methoxy-2-propyl acetate 17.48
    2-(2-methoxypropoxy) propanol 28.51
    mesitylene 1.61
    ε-caprolactone 24.4
    p-cymene 3.42
    epichlorohydrin 52.39
    1,1,1-trichloroethane 4.41
    2-aminoethanol 16.87
    morpholine-4-carbaldehyde 52.3
    sulfolane 44.39
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 29.61
    n-hexyl acetate 14.4
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 40.16
    sec-butyl acetate 9.63
    tert-butyl acetate 9.32
    decalin 0.47
    glycerin 23.2
    diglyme 60.45
    acrylic acid 11.76
    isopropyl myristate 7.79
    n-butyric acid 15.94
    acetyl acetate 6.61
    di(2-ethylhexyl) phthalate 11.33
    ethyl propionate 12.21
    nitromethane 22.3
    1,2-diethoxyethane 19.17
    benzonitrile 13.62
    trioctyl phosphate 8.63
    1-bromopropane 4.18
    gamma-valerolactone 62.38
    n-decanol 7.97
    triethyl phosphate 7.97
    4-methyl-2-pentanol 7.55
    propionitrile 7.3
    vinylene carbonate 17.18
    1,1,2-trichlorotrifluoroethane 39.08
    DMS 11.84
    cumene 2.99
    2-octanol 7.95
    2-hexanone 19.91
    octyl acetate 10.35
    limonene 4.34
    1,2-dimethoxyethane 57.34
    ethyl orthosilicate 7.72
    tributyl phosphate 8.63
    diacetone alcohol 21.5
    N,N-dimethylaniline 12.47
    acrylonitrile 11.11
    aniline 10.39
    1,3-propanediol 23.41
    bromobenzene 4.49
    dibromomethane 5.04
    1,1,2,2-tetrachloroethane 16.62
    2-methyl-cyclohexyl acetate 12.2
    tetrabutyl urea 15.53
    diisobutyl methanol 5.55
    2-phenylethanol 18.84
    styrene 3.67
    dioctyl adipate 12.55
    dimethyl sulfate 19.78
    ethyl butyrate 10.36
    methyl lactate 17.95
    butyl lactate 16.16
    diethyl carbonate 7.59
    propanediol butyl ether 25.6
    triethyl orthoformate 9.59
    p-tert-butyltoluene 3.07
    methyl 4-tert-butylbenzoate 17.94
    morpholine 34.5
    tert-butylamine 4.71
    n-dodecanol 6.32
    dimethoxymethane 57.7
    ethylene carbonate 12.1
    cyrene 34.15
    2-ethoxyethyl acetate 22.53
    2-ethylhexyl acetate 9.02
    1,2,4-trichlorobenzene 9.24
    4-methylpyridine 19.09
    dibutyl ether 7.39
    2,6-dimethyl-4-heptanol 5.55
    DEF 26.34
    dimethyl isosorbide 37.99
    tetrachloroethylene 10.3
    eugenol 26.26
    triacetin 15.85
    span 80 21.43
    1,4-butanediol 14.52
    1,1-dichloroethane 5.39
    2-methyl-1-pentanol 17.03
    methyl formate 21.62
    2-methyl-1-butanol 14.19
    n-decane 0.65
    butyronitrile 9.86
    3,7-dimethyl-1-octanol 8.52
    1-chlorooctane 3.4
    1-chlorotetradecane 1.9
    n-nonane 0.49
    undecane 0.57
    tert-butylcyclohexane 0.52
    cyclooctane 0.12
    cyclopentanol 16.46
    tetrahydropyran 18.83
    tert-amyl methyl ether 7.33
    2,5,8-trioxanonane 47.97
    1-hexene 1.94
    2-isopropoxyethanol 28.75
    2,2,2-trifluoroethanol 5.82
    methyl butyrate 17.14

    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