Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate supplier

Name
ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE
EINECS
CAS No. 141642-82-2
Article Data32
CAS DataBase
Density 1.127g/cm³
Solubility
Melting Point
Formula C₁₄H₂₃NO₅
Boiling Point 380.8 °C at 760 mmHg
Molecular Weight 285.34
Flash Point 184.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl 4-(ethoxycarbonyl)-5-oxoazepane-1-carboxylate;5-Ethoxycarbonyl-4-oxoazepan-1-carboxylicacid tert-butyl ester;
PSA 72.91000
LogP 1.70360

Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate Specification

The Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate, with CAS registry number 141642-82-2, belongs to the following product categories: Pharmacetical. It has the systematic name of 1-tert-butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate. Besides this, it is also called 1H-azepine-1,4-dicarboxylic acid, hexahydro-5-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester. And the chemical formula of this chemical is C₁₄H₂₃NO₅.

Physical properties of Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.72; (6)ACD/BCF (pH 7.4): 5.72; (7)ACD/KOC (pH 5.5): 121.29; (8)ACD/KOC (pH 7.4): 121.28; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å²; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 71.76 cm³; (15)Molar Volume: 253 cm³; (16)Polarizability: 28.45×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Enthalpy of Vaporization: 62.9 kJ/mol; (19)Vapour Pressure: 5.33E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCC(C(=O)CC1)C(=O)OCC
(2)InChI: InChI=1/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
(3)InChIKey: FGOJCPKOOGIRPA-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
(5)Std. InChIKey: FGOJCPKOOGIRPA-UHFFFAOYSA-N

Product Name

ETHYL 1-BOC-5-OXO-HEXAHYDRO-1H-AZEPINE-4-CARBOXYLATE

Ethyl 1-Boc-5-oxohexahydro-1H-azepine-4-carboxylate Specification

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