ChemSpider 2D Image | Bedaquiline | C31H29BrN2O

Bedaquiline

  • Molecular FormulaC31H29BrN2O
  • Average mass525.479 Da
  • Monoisotopic mass524.146301 Da
  • ChemSpider ID26379007

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1-(6-Brom-3-chinolinyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-2-butanol [German] [ACD/IUPAC Name]
(1R,2S)-1-(6-Bromo-3-quinoléinyl)-4-(diméthylamino)-2-(1-naphtyl)-1-phényl-2-butanol [French] [ACD/IUPAC Name]
(1R,2S)-1-(6-Bromo-3-quinolinyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-2-butanol [ACD/IUPAC Name]
3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-α-1-naphthalenyl-β-phenyl-, (αS,βR)- [ACD/Index Name]
843663-66-1 [RN]
Bedaquiline [INN] [USAN] [Wiki]

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

R-207910 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 149.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 65.75
ACD/KOC (pH 5.5): 101.25
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 1626.34
ACD/KOC (pH 7.4): 2504.16
Polar Surface Area: 36 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 396.1±3.0 cm3

Click to predict properties on the Chemicalize site


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