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Search term: HJBZUCRPUJRIAS-FUMNGEBKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2R,3R,4S)-2-[({(1R)-2-[(4-Bromophenoxy)methoxy]-1-phenylethyl}amino)methyl]-3,4-pyrrolidinediol | C20H25BrN2O4

(2R,3R,4S)-2-[({(1R)-2-[(4-Bromophenoxy)methoxy]-1-phenylethyl}amino)methyl]-3,4-pyrrolidinediol

  • Molecular FormulaC20H25BrN2O4
  • Average mass437.328 Da
  • Monoisotopic mass436.099762 Da
  • ChemSpider ID28647822

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S)-2-[({(1R)-2-[(4-Bromophenoxy)methoxy]-1-phenylethyl}amino)methyl]-3,4-pyrrolidinediol [ACD/IUPAC Name]
(2R,3R,4S)-2-[({(1R)-2-[(4-Bromophénoxy)méthoxy]-1-phényléthyl}amino)méthyl]-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
(2R,3R,4S)-2-[({(1R)-2-[(4-Bromphenoxy)methoxy]-1-phenylethyl}amino)methyl]-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
3,4-Pyrrolidinediol, 2-[[[(1R)-2-[(4-bromophenoxy)methoxy]-1-phenylethyl]amino]methyl]-, (2R,3R,4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.3±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.21
Polar Surface Area: 83 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 310.5±3.0 cm3

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