ChemSpider 2D Image | tak-475 | C33H41ClN2O9

tak-475

  • Molecular FormulaC33H41ClN2O9
  • Average mass645.140 Da
  • Monoisotopic mass644.250061 Da
  • ChemSpider ID8049937
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1-{[(3R,5S)-1-(3-Acetoxy-2,2-dimethylpropyl)-7-chlor-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
(1-{[(3R,5S)-1-(3-Acetoxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinyl)acetic acid [ACD/IUPAC Name]
(1-{[(3R,5S)-1-[3-(acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid
1-[2-[(3R,5S)-1-[3-(Acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzoxazepin-3-yl]acetyl]-4-piperidineacetic acid
189060-13-7 [RN]
4-Piperidineacetic acid, 1-[2-[(3R,5S)-1-[3-(acetyloxy)-2,2-dimethylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-2-oxo-4,1-benzoxazepin-3-yl]acetyl]- [ACD/Index Name]
Acide (1-{2-[(3R,5S)-1-(3-acétoxy-2,2-diméthylpropyl)-7-chloro-5-(2,3-diméthoxyphényl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]acétyl}-4-pipéridinyl)acétique [French] [ACD/IUPAC Name]
Lapaquistat Acetate
MFCD06407873
tak-475
More...

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

IUH3AY74O3 [DBID]
TAK 475 [DBID]
UNII:IUH3AY74O3 [DBID]
UNII-IUH3AY74O3 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 826.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 453.6±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 165.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 120.89
ACD/KOC (pH 5.5): 624.65
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 9.94
Polar Surface Area: 132 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 517.4±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement