ChemSpider 2D Image | CRS-3123 | C19H19Br2N3O2S

CRS-3123

  • Molecular FormulaC19H19Br2N3O2S
  • Average mass513.246 Da
  • Monoisotopic mass510.956451 Da
  • ChemSpider ID20575555

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1013915-71-3 [RN]
2P987FW4E8
5-[(3-{[(4R)-6,8-Dibrom-3,4-dihydro-2H-chromen-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-on [German] [ACD/IUPAC Name]
5-[(3-{[(4R)-6,8-Dibromo-3,4-dihydro-2H-chromen-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-one [ACD/IUPAC Name]
5-[(3-{[(4R)-6,8-Dibromo-3,4-dihydro-2H-chromén-4-yl]amino}propyl)amino]thiéno[3,2-b]pyridin-7(4H)-one [French] [ACD/IUPAC Name]
CRS-3123
Thieno[3,2-b]pyridin-7(4H)-one, 5-[[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino]propyl]amino]- [ACD/Index Name]
CRS3123
MFCD25977111
rep3123
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction: 1.711
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 19.99
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 236.96
ACD/KOC (pH 7.4): 1010.34
Polar Surface Area: 91 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 294.1±5.0 cm3

Click to predict properties on the Chemicalize site


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