ChemSpider 2D Image | 2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine | C8H9Cl2N3

2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

  • Molecular FormulaC8H9Cl2N3
  • Average mass218.083 Da
  • Monoisotopic mass217.017349 Da
  • ChemSpider ID22525009

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

[781612-89-3] [RN]
2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine
2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine [ACD/IUPAC Name]
2,4-DICHLORO-6,7,8,9-TETRAHYDRO-5H-PYRIMIDO-[4,5-D]AZEPINE
2,4-Dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine hydrochloride
2,4-dichloro-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine
5H-Pyrimido[4,5-d]azepine,2,4-dichloro-6,7,8,9-tetrahydro-, hydrochloride (1:?)
635698-50-9 [RN]
781612-89-3 [RN]
MFCD11518933 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 372.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.2±27.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.43
    Polar Surface Area: 38 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 160.4±3.0 cm3

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