ChemSpider 2D Image | compound 15a [PMID: 22464687] | C29H31ClN2O6

compound 15a [PMID: 22464687]

  • Molecular FormulaC29H31ClN2O6
  • Average mass539.019 Da
  • Monoisotopic mass538.187073 Da
  • ChemSpider ID28520117

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1-{[(4R,6S)-8-Chlor-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
(1-{[(4R,6S)-8-Chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid [ACD/IUPAC Name]
4-Piperidineacetic acid, 1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]- [ACD/Index Name]
Acide (1-{2-[(4R,6S)-8-chloro-6-(2,3-diméthoxyphényl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazépin-4-yl]acétyl}-4-pipéridinyl)acétique [French] [ACD/IUPAC Name]
compound 15a [PMID: 22464687]
2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 390.1±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 142.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 183.21
ACD/KOC (pH 5.5): 841.20
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 13.39
Polar Surface Area: 90 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 396.7±7.0 cm3

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