ChemSpider 2D Image | 2-(METHYLTHIO)-4-(PHENETHYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID | C14H15N3O2S

2-(METHYLTHIO)-4-(PHENETHYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID

  • Molecular FormulaC14H15N3O2S
  • Average mass289.353 Da
  • Monoisotopic mass289.088501 Da
  • ChemSpider ID22504750

More details:

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

1065075-61-7 [RN]
2-(METHYLTHIO)-4-(PHENETHYLAMINO)PYRIMIDINE-5-CARBOXYLIC ACID
2-(Methylthio)-4-[(2-phenylethyl)amino]-5-pyrimidinecarboxylic acid
1-(2-Methylphenyl)cyclobutanemethanamine
2-(Methylsulfanyl)-4-[(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
MFCD11100918

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 281.7±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 78.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 6.35
    ACD/KOC (pH 5.5): 24.76
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 6.39
    Polar Surface Area: 100 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 216.9±5.0 cm3

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