Carbamic acid,N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester supplier

Name
(S)-(2-OXO-AZEPAN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER
EINECS
CAS No. 76944-95-1
Article Data24
CAS DataBase
Density 1.09 g/cm³
Solubility
Melting Point
Formula C₁₁H₂₀N₂O₃
Boiling Point 417.7 °C at 760 mmHg
Molecular Weight 228.291
Flash Point 206.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Carbamicacid, (hexahydro-2-oxo-1H-azepin-3-yl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid, [(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester(9CI);[(3S)-Hexahydro-2-oxo-1H-azepin-3-yl]carbamic acid 1,1-dimethyl ester;
PSA 67.43000
LogP 1.89950

Carbamic acid,N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester Specification

The Carbamic acid,N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester, with the CAS registry number 76944-95-1, is also known as tert-Butyl [(3S)-2-oxoazepan-3-yl]carbamate. This chemical's molecular formula is C₁₁H₂₀N₂O₃ and molecular weight is 228.29. What's more, its IUPAC name is called tert-Butyl N-[(3S)-2-oxoazepan-3-yl]carbamate.

Physical properties about Carbamic acid,N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.49; (8)ACD/KOC (pH 7.4): 28.48; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.85 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 60.19 cm³; (15)Molar Volume: 208.6 cm³; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.09 g/cm³; (18)Flash Point: 206.4 °C; (19)Enthalpy of Vaporization: 67.11 kJ/mol; (20)Boiling Point: 417.7 °C at 760 mmHg; (21)Vapour Pressure: 3.47E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@@H]1C(=O)NCCCC1
(2) InChI: InChI=1/C11H20N2O3/c1-11(2,3)16-10(15)13-8-6-4-5-7-12-9(8)14/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1
(3) InChIKey: AQKNKAUJTJFUMG-QMMMGPOBBJ

Product Name

(S)-(2-OXO-AZEPAN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Carbamic acid,N-[(3S)-hexahydro-2-oxo-1H-azepin-3-yl]-, 1,1-dimethylethyl ester Specification

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