ChemSpider 2D Image | Methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate | C14H11BrN4O2

Methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

  • Molecular FormulaC14H11BrN4O2
  • Average mass347.167 Da
  • Monoisotopic mass346.006531 Da
  • ChemSpider ID35035906

More details:

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

2-Bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, methyl ester [ACD/Index Name]
Methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate [ACD/IUPAC Name]
Methyl-2-brom-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoat [German] [ACD/IUPAC Name]
F8E
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4517951/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.734
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 106.47
ACD/KOC (pH 5.5): 816.14
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.74
ACD/KOC (pH 7.4): 1554.07
Polar Surface Area: 80 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 208.4±3.0 cm3

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