ChemSpider 2D Image | KHS101 | C18H21N5S

KHS101

  • Molecular FormulaC18H21N5S
  • Average mass339.458 Da
  • Monoisotopic mass339.151764 Da
  • ChemSpider ID29278747

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1262770-73-9 [RN]
2,4-Pyrimidinediamine, N4-(2-methylpropyl)-N2-[(2-phenyl-4-thiazolyl)methyl]- [ACD/Index Name]
KHS101
MFCD18206916
N4-Isobutyl-N2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-Isobutyl-N2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-Isobutyl-N2-[(2-phényl-1,3-thiazol-4-yl)méthyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N4-(2-Methylpropyl)-N2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine
N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
185954-27-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 574.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 57.68
    ACD/KOC (pH 5.5): 321.66
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 556.63
    ACD/KOC (pH 7.4): 3104.27
    Polar Surface Area: 91 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 273.4±3.0 cm3

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