ChemSpider 2D Image | 2-[Benzyl(methyl)amino]ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate 5,5-dioxide | C27H30ClFN2O4S

2-[Benzyl(methyl)amino]ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate 5,5-dioxide

  • Molecular FormulaC27H30ClFN2O4S
  • Average mass533.055 Da
  • Monoisotopic mass532.159912 Da
  • ChemSpider ID143739

More details:

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

2-(methyl(phenylmethyl)amino)ethyl 4-(2-chloro-6-fluorophenyl)-1,4,6,7,8,9-hexahydro-2-methylthiepino(3,2-b)pyridine-3-carboxylate 5,5-dioxide
2-[Benzyl(methyl)amino]ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate 5,5-dioxide [ACD/IUPAC Name]
2-[Benzyl(methyl)amino]ethyl-4-(2-chlor-6-fluorphenyl)-2-methyl-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridin-3-carboxylat-5,5-dioxid [German] [ACD/IUPAC Name]
5,5-Dioxyde de 4-(2-chloro-6-fluorophényl)-2-méthyl-1,4,6,7,8,9-hexahydrothiépino[3,2-b]pyridine-3-carboxylate de 2-[benzyl(méthyl)amino]éthyle [French] [ACD/IUPAC Name]
Thiepino(3,2-b)pyridine-3-carboxylic acid, 4-(2-chloro-6-fluorophenyl)-1,4,6,7,8,9-hexahydro-2-methyl-, 2-(methyl(phenylmethyl)amino)ethyl ester, 5,5-dioxide
Thiepino[3,2-b]pyridine-3-carboxylic acid, 4-(2-chloro-6-fluorophenyl)-1,4,6,7,8,9-hexahydro-2-methyl-, 2-[methyl(phenylmethyl)amino]ethyl ester, 5,5-dioxide [ACD/Index Name]
112769-37-6 [RN]
126-82-9 [RN]
461579
N-Benzyl-N-methylaminoethyl-9-(2-chloro-6-fluorophenyl)-2,3,4,5,6,9-hexahydro-7-methyl-1,1-dioxothiacyclohepteno-(3,2-b)pyridine-8-carboxylate

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

Rwj 22108 [DBID]
Rwj-22108 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 44.17
ACD/KOC (pH 5.5): 163.43
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1493.30
ACD/KOC (pH 7.4): 5524.85
Polar Surface Area: 84 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 394.5±5.0 cm3

Click to predict properties on the Chemicalize site


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