ChemSpider 2D Image | (4aS)-5-[(2,4-Diamino-6-pteridinyl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol | C21H19N7O

(4aS)-5-[(2,4-Diamino-6-pteridinyl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

  • Molecular FormulaC21H19N7O
  • Average mass385.422 Da
  • Monoisotopic mass385.165100 Da
  • ChemSpider ID25058626
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4aS)-5-[(2,4-Diamino-6-pteridinyl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol [ACD/IUPAC Name]
(4aS)-5-[(2,4-Diamino-6-pteridinyl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol [German] [ACD/IUPAC Name]
(4aS)-5-[(2,4-Diamino-6-ptéridinyl)méthyl]-4a,5-dihydro-2H-dibenzo[b,f]azépin-8-ol [French] [ACD/IUPAC Name]
(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
2H-Dibenz[b,f]azepin-8-ol, 5-[(2,4-diamino-6-pteridinyl)methyl]-4a,5-dihydro-, (4aS)- [ACD/Index Name]
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.03,8]pentadeca-3,5,7,9,11,14-hexaen-6-ol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 790.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 432.0±35.7 °C
Index of Refraction: 1.814
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 22.84
ACD/KOC (pH 5.5): 253.09
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.72
ACD/KOC (pH 7.4): 606.26
Polar Surface Area: 127 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 108.3±5.0 dyne/cm
Molar Volume: 253.9±5.0 cm3

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