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Search term: FKEZMHCTDJKGQH-SFTDATJTSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2'-Chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]-3-biphenylcarbonitrile | C21H18ClN3O

2'-Chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]-3-biphenylcarbonitrile

  • Molecular FormulaC21H18ClN3O
  • Average mass363.840 Da
  • Monoisotopic mass363.113831 Da
  • ChemSpider ID59053023

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[1,1'-Biphenyl]-3-carbonitrile, 2'-chloro-6-[(5S,6S)-6,7,8,9-tetrahydro-6-hydroxy-5H-imidazo[1,5-a]azepin-5-yl]- [ACD/Index Name]
2'-Chlor-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]-3-biphenylcarbonitril [German] [ACD/IUPAC Name]
2'-Chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]-3-biphenylcarbonitrile [ACD/IUPAC Name]
2'-Chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tétrahydro-5H-imidazo[1,5-a]azépin-5-yl]-3-biphénylcarbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 18.03
ACD/KOC (pH 5.5): 138.48
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 179.60
ACD/KOC (pH 7.4): 1379.49
Polar Surface Area: 62 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 275.4±7.0 cm3

Click to predict properties on the Chemicalize site


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