ChemSpider 2D Image | (1S,2R,3R,4R,6S)-4-Amino-6-(hydroxymethyl)-1,2,3-cyclohexanetriol | C7H15NO4

(1S,2R,3R,4R,6S)-4-Amino-6-(hydroxymethyl)-1,2,3-cyclohexanetriol

  • Molecular FormulaC7H15NO4
  • Average mass177.198 Da
  • Monoisotopic mass177.100113 Da
  • ChemSpider ID27475168

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3R,4R,6S)-4-Amino-6-(hydroxymethyl)-1,2,3-cyclohexanetriol [ACD/IUPAC Name]
(1S,2R,3R,4R,6S)-4-Amino-6-(hydroxyméthyl)-1,2,3-cyclohexanetriol [French] [ACD/IUPAC Name]
(1S,2R,3R,4R,6S)-4-Amino-6-(hydroxymethyl)-1,2,3-cyclohexantriol [German] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 4-amino-6-(hydroxymethyl)-, (1S,2R,3R,4R,6S)- [ACD/Index Name]
32780-32-8 [RN]
PT141 Acetate(Bremelanotide)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 345.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.3±6.0 kJ/mol
Flash Point: 162.8±27.9 °C
Index of Refraction: 1.599
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -5.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 123.6±3.0 cm3

Click to predict properties on the Chemicalize site


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