ChemSpider 2D Image | (R)-Methyl 2-((2-chloro-5-nitropyrimidin-4-yl)(isopropyl)amino)butanoate | C12H17ClN4O4

(R)-Methyl 2-((2-chloro-5-nitropyrimidin-4-yl)(isopropyl)amino)butanoate

  • Molecular FormulaC12H17ClN4O4
  • Average mass316.741 Da
  • Monoisotopic mass316.093842 Da
  • ChemSpider ID58171473

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[(2-Chloro-5-nitro-4-pyrimidinyl)(isopropyl)amino]butanoate de méthyle [French] [ACD/IUPAC Name]
(R)-Methyl 2-((2-chloro-5-nitropyrimidin-4-yl)(isopropyl)amino)butanoate
946161-16-6 [RN]
Butanoic acid, 2-[(2-chloro-5-nitro-4-pyrimidinyl)(1-methylethyl)amino]-, methyl ester, (2R)- [ACD/Index Name]
Methyl (2R)-2-[(2-chloro-5-nitro-4-pyrimidinyl)(isopropyl)amino]butanoate [ACD/IUPAC Name]
Methyl-(2R)-2-[(2-chlor-5-nitro-4-pyrimidinyl)(isopropyl)amino]butanoat [German] [ACD/IUPAC Name]
DS-19398
METHYL (2R)-2-[(2-CHLORO-5-NITROPYRIMIDIN-4-YL)(ISOPROPYL)AMINO]BUTANOATE
METHYL (2R)-2-[(2-CHLORO-5-NITROPYRIMIDIN-4-YL)(PROPAN-2-YL)AMINO]BUTANOATE
MFCD30471714

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 460.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.1±27.3 °C
    Index of Refraction: 1.558
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.38
    ACD/KOC (pH 5.5): 647.45
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.38
    ACD/KOC (pH 7.4): 647.45
    Polar Surface Area: 101 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 240.9±3.0 cm3

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