ChemSpider 2D Image | Methyl N-(4-bromobenzoyl)-L-cysteinate | C11H12BrNO3S

Methyl N-(4-bromobenzoyl)-L-cysteinate

  • Molecular FormulaC11H12BrNO3S
  • Average mass318.187 Da
  • Monoisotopic mass316.972107 Da
  • ChemSpider ID84451590

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1947408-74-3 [RN]
L-Cysteine, N-(4-bromobenzoyl)-, methyl ester [ACD/Index Name]
methyl (2R)-2-[(4-bromophenyl)formamido]-3-sulfanylpropanoate
Methyl N-(4-bromobenzoyl)-L-cysteinate [ACD/IUPAC Name]
Methyl-N-(4-brombenzoyl)-L-cysteinat [German] [ACD/IUPAC Name]
N-(4-Bromobenzoyl)-L-cystéinate de méthyle [French] [ACD/IUPAC Name]
Cysteine thiol probe
methyl (2R)-2-[(4-bromobenzoyl)amino]-3-sulfanylpropanoate
Methyl (4-bromobenzoyl)-L-cysteinate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.2±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.46
ACD/KOC (pH 5.5): 474.43
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.85
ACD/KOC (pH 7.4): 466.87
Polar Surface Area: 94 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 213.4±3.0 cm3

Click to predict properties on the Chemicalize site


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