Mocetinostat

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  • Identifiers

    CAS number
    726169-73-9

    Molecular formula
    C23H20N6O

    SMILES
    C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 41.27%
    Meaty 36.51%
    Cooked 33.28%
    Savory 32.63%
    Grape 32.63%
    Fruity 31.34%
    Cheesy 30.14%
    Roasted 29.9%
    Burnt 28.98%
    Animal 25.09%

     

    Flavor
    Bitter 80.75%
    Odorless 37.12%
    Mild 24.59%
    Nitrile 20.71%
    Very strong 20.66%
    Indole 20.41%
    Sweet-like 20.06%
    Moth ball 19.81%
    Orange flower 19.64%
    Scallion 19.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    5.47 (weak acid)

    Molecular weight
    396.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1495°C

    Flash point

    • 319.8 ˚C est.

  • Synonyms

    • Mocetinostat
    • 726169-73-9
    • MGCD0103
    • N-(2-AMINOPHENYL)-4-([[4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO]METHYL)BENZAMIDE
    • A6GWB8T96J
    • MG0103
    • MG-0103
    • N-(2-aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide
    • N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide
    • N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide
    • DTXSID80222945
    • Benzamide, N-(2-aminophenyl)-4-(((4-(3-pyridinyl)-2-pyrimidinyl)amino)methyl)-
    • n-(2-aminophenyl)-4-[(4-pyridin-3-ylpyrimidin-2-ylamino)methyl]benzamide
    • MG4230
    • MG4915
    • MG5206
    • MG-4230
    • MG-4915
    • MG-5026
    • mocetinostatum
    • RefChem:926017
    • DTXCID10145436
    • Peroxidase
    • MGCD-0103
    • 9003-99-0
    • MGCD 0103
    • Mocetinostat (MGCD0103)
    • N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
    • MFCD10565970
    • Mocetinostat (MGCD-0103)
    • MG 0103
    • N-(2-aminophenyl)-4-[[[4-(3-pyridyl)pyrimidin-2-yl]amino]methyl]benzamide
    • CHEMBL272980
    • PEROXIDASE FROM HORSERADISH
    • 726169-73-9 (free base)
    • Mocetinostat (USAN/INN)
    • Horseradish Peroxidase (HRP)
    • Mocetinostat [USAN]
    • Mocetinostat [USAN:INN]
    • UNII-A6GWB8T96J
    • MGCD0103 (Mocetinostat)
    • Peroxidase(POD)
    • MFCD00071339
    • Mocetinostat;Mgcd0103
    • Myeloperoxidase (USAN)
    • MGCD010,3Mocetinostat
    • MOCETINOSTAT [INN]
    • MLS006010181
    • MGCD0103 (Mocetinostat)?
    • MOCETINOSTAT [WHO-DD]
    • SCHEMBL157027
    • GTPL7008
    • orb1305374
    • SCHEMBL29454790
    • SCHEMBL29534132
    • BDBM24624
    • CHEBI:94525
    • EX-A049
    • HMS3426I07
    • HMS3654K06
    • BBL102287
    • NSC760143
    • s1122
    • STL556086
    • AKOS016340325
    • BD-0114
    • CCG-208763
    • CS-0502
    • DB11830
    • FM34131
    • NSC-760143
    • SB16666
    • NCGC00263182-01
    • NCGC00263182-02
    • NCGC00263182-11
    • AC-30281
    • BP-40070
    • HY-12164
    • SMR004701289
    • SY078174
    • NS00071043
    • SW218130-2
    • D09641
    • D09643
    • 169M739
    • AU-004/43508107
    • Q424869
    • BRD-K16485616-001-01-4
    • BRD-K16485616-001-04-8
    • BRD-K16485616-001-08-9
    • BRD-K16485616-001-12-1
    • BRD-K16485616-001-13-9
    • N-(2-aminophenyl)-4-((4-(pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
    • N-(2-aminophenyl)-4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzamide
    • N-(2-Aminophenyl)-4-([[4-(pyridin-3-yl)pyrimidin-2-yl]amino]methyl)benzamide;MGCD0103;Mocetinostat;MGCD0103(Mocetinostat)
    • 9003-99-0

  • Applications

    Mocetinostat (CAS 726169-73-9) is principally used as a research chemical in pharmaceutical and academic settings as a histone deacetylase (HDAC) inhibitor. It serves as a tool compound for epigenetics and preclinical pharmacology, supporting mechanism-of-action studies and structure-activity relationships (SAR) exploration in drug discovery. The material is commonly supplied to laboratories as a research reagent for HDAC inhibition assays and related analytical method development, and can function as a starting point for lead-optimization programs within pharmaceutical research. Its use remains non-clinical and laboratory-scale, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.77
    methanol 4.87
    isopropanol 2.43
    water 0.04
    ethyl acetate 1.97
    n-propanol 3.75
    acetone 2.06
    n-butanol 3.49
    acetonitrile 0.83
    DMF 8.79
    toluene 3.02
    isobutanol 1.96
    1,4-dioxane 4.16
    methyl acetate 1.97
    THF 20.69
    2-butanone 5.7
    n-pentanol 2.55
    sec-butanol 2.89
    n-hexane 0.04
    ethylene glycol 2.4
    NMP 6.42
    cyclohexane 0.04
    DMSO 13.82
    n-butyl acetate 0.66
    n-octanol 0.41
    chloroform 2.76
    n-propyl acetate 0.95
    acetic acid 5.87
    dichloromethane 2.22
    cyclohexanone 6.22
    propylene glycol 4.18
    isopropyl acetate 1.28
    DMAc 27.82
    2-ethoxyethanol 9.75
    isopentanol 2.03
    n-heptane 0.08
    ethyl formate 2.72
    1,2-dichloroethane 1.69
    n-hexanol 1.2
    2-methoxyethanol 18.98
    isobutyl acetate 0.48
    tetrachloromethane 0.31
    n-pentyl acetate 0.91
    transcutol 10.9
    n-heptanol 0.98
    ethylbenzene 0.6
    MIBK 1.4
    2-propoxyethanol 6.41
    tert-butanol 1.42
    MTBE 0.72
    2-butoxyethanol 4.21
    propionic acid 3.68
    o-xylene 1.07
    formic acid 8.15
    diethyl ether 1.23
    m-xylene 1.06
    p-xylene 0.62
    chlorobenzene 1.31
    dimethyl carbonate 2.66
    n-octane 0.04
    formamide 10.46
    cyclopentanone 9.17
    2-pentanone 3.47
    anisole 1.28
    cyclopentyl methyl ether 2.77
    gamma-butyrolactone 8.06
    1-methoxy-2-propanol 12.06
    pyridine 10.94
    3-pentanone 2.96
    furfural 11.65
    n-dodecane 0.02
    diethylene glycol 6.62
    diisopropyl ether 0.21
    tert-amyl alcohol 1.57
    acetylacetone 3.15
    n-hexadecane 0.03
    acetophenone 2.05
    methyl propionate 3.43
    isopentyl acetate 0.7
    trichloroethylene 5.19
    n-nonanol 0.54
    cyclohexanol 2.16
    benzyl alcohol 3.46
    2-ethylhexanol 0.59
    isooctanol 0.69
    dipropyl ether 0.96
    1,2-dichlorobenzene 0.9
    ethyl lactate 1.84
    propylene carbonate 2.48
    n-methylformamide 7.0
    2-pentanol 1.59
    n-pentane 0.06
    1-propoxy-2-propanol 3.32
    1-methoxy-2-propyl acetate 1.93
    2-(2-methoxypropoxy) propanol 3.15
    mesitylene 0.32
    ε-caprolactone 5.0
    p-cymene 0.31
    epichlorohydrin 11.4
    1,1,1-trichloroethane 0.7
    2-aminoethanol 4.75
    morpholine-4-carbaldehyde 8.52
    sulfolane 9.4
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 3.82
    n-hexyl acetate 0.74
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.76
    sec-butyl acetate 0.69
    tert-butyl acetate 1.01
    decalin 0.03
    glycerin 10.57
    diglyme 9.4
    acrylic acid 4.85
    isopropyl myristate 0.37
    n-butyric acid 5.06
    acetyl acetate 1.07
    di(2-ethylhexyl) phthalate 0.71
    ethyl propionate 1.28
    nitromethane 7.7
    1,2-diethoxyethane 1.85
    benzonitrile 1.81
    trioctyl phosphate 0.44
    1-bromopropane 0.92
    gamma-valerolactone 15.53
    n-decanol 0.41
    triethyl phosphate 0.7
    4-methyl-2-pentanol 0.67
    propionitrile 1.82
    vinylene carbonate 3.13
    1,1,2-trichlorotrifluoroethane 14.58
    DMS 0.91
    cumene 0.3
    2-octanol 0.48
    2-hexanone 1.77
    octyl acetate 0.54
    limonene 0.33
    1,2-dimethoxyethane 7.61
    ethyl orthosilicate 0.72
    tributyl phosphate 0.49
    diacetone alcohol 3.13
    N,N-dimethylaniline 1.03
    acrylonitrile 3.12
    aniline 5.69
    1,3-propanediol 8.66
    bromobenzene 0.99
    dibromomethane 1.11
    1,1,2,2-tetrachloroethane 4.45
    2-methyl-cyclohexyl acetate 0.68
    tetrabutyl urea 0.95
    diisobutyl methanol 0.34
    2-phenylethanol 1.96
    styrene 0.7
    dioctyl adipate 0.73
    dimethyl sulfate 4.0
    ethyl butyrate 0.88
    methyl lactate 5.43
    butyl lactate 1.58
    diethyl carbonate 0.63
    propanediol butyl ether 2.74
    triethyl orthoformate 1.08
    p-tert-butyltoluene 0.29
    methyl 4-tert-butylbenzoate 2.13
    morpholine 7.74
    tert-butylamine 0.49
    n-dodecanol 0.3
    dimethoxymethane 9.2
    ethylene carbonate 2.24
    cyrene 4.19
    2-ethoxyethyl acetate 1.93
    2-ethylhexyl acetate 0.5
    1,2,4-trichlorobenzene 1.5
    4-methylpyridine 6.95
    dibutyl ether 0.53
    2,6-dimethyl-4-heptanol 0.34
    DEF 4.39
    dimethyl isosorbide 3.82
    tetrachloroethylene 3.58
    eugenol 2.57
    triacetin 1.32
    span 80 2.44
    1,4-butanediol 2.99
    1,1-dichloroethane 1.01
    2-methyl-1-pentanol 1.77
    methyl formate 4.73
    2-methyl-1-butanol 2.39
    n-decane 0.04
    butyronitrile 1.72
    3,7-dimethyl-1-octanol 0.39
    1-chlorooctane 0.15
    1-chlorotetradecane 0.07
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.03
    cyclopentanol 2.87
    tetrahydropyran 3.61
    tert-amyl methyl ether 0.89
    2,5,8-trioxanonane 6.31
    1-hexene 0.28
    2-isopropoxyethanol 4.09
    2,2,2-trifluoroethanol 2.81
    methyl butyrate 1.66

    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