ChemSpider 2D Image | O-Desmethyl Adapalene | C27H26O3

O-Desmethyl Adapalene

  • Molecular FormulaC27H26O3
  • Average mass398.493 Da
  • Monoisotopic mass398.188202 Da
  • ChemSpider ID29365234

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

125316-60-1 [RN]
2-Naphthalenecarboxylic acid, 6-(4-hydroxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- [ACD/Index Name]
6-{3-[(3s,5s,7s)-Adamantan-1-yl]-4-hydroxyphenyl}-2-naphthoesäure [German] [ACD/IUPAC Name]
6-{3-[(3s,5s,7s)-Adamantan-1-yl]-4-hydroxyphenyl}-2-naphthoic acid [ACD/IUPAC Name]
Acide 6-{3-[(3s,5s,7s)-adamantan-1-yl]-4-hydroxyphényl}-2-naphtoïque [French] [ACD/IUPAC Name]
O-Desmethyl Adapalene
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalene carboxylic acid
6-[3-(1-Adamantyl)-4-hydroxyphenyl]-2-naphthalenecarboxylicacid
AHPN
CD437
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 327.7±26.6 °C
Index of Refraction: 1.689
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 4892.42
ACD/KOC (pH 5.5): 6201.11
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 144.51
ACD/KOC (pH 7.4): 183.16
Polar Surface Area: 58 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 308.8±3.0 cm3

Click to predict properties on the Chemicalize site


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