N-Boc-hexahydro-1H-azepin-4-one supplier

Name
N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE
EINECS
CAS No. 188975-88-4
Density 1.072 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₉NO₃
Boiling Point 308.214 °C at 760 mmHg
Molecular Weight 213.277
Flash Point 140.203 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38-22
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms 1-tert-Butoxycarbonylperhydroazepin-4-one;4-Oxoazepane-1-carboxylic acid tert-butyl ester;N-(tert-Butoxycarbonyl)hexahydro-1H-azepin-4-one;tert-Butyl 4-oxoazepane-1-carboxylate;tert-Butyl4-oxohexahydro-1H-azepine-1-carboxylate;1,1-Dimethylethyl4-oxohexahydro-1H-azepine-1-carboxylate;1-Boc-homopiperazin-4-one;4-Oxoazepane-1-carboxylic acid tert-butyl ester;tert-butyl 4-oxoazepane-1-carboxylate;
PSA 46.61000
LogP 1.91440

N-Boc-hexahydro-1H-azepin-4-one Specification

The N-Boc-hexahydro-1H-azepin-4-one, with the CAS registry number 188975-88-4, has the systematic name of tert-butyl 4-oxoazepane-1-carboxylate. It belongs to the product categories of Heterocycles series; Pharmacetical. The molecular formula of the chemical is C₁₁H₁₉NO₃. What's more, it should be stored at 2-8°C.

The physical properties of N-Boc-hexahydro-1H-azepin-4-one are as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.025; (4)ACD/LogD (pH 7.4): 1.025; (5)ACD/BCF (pH 5.5): 3.54; (6)ACD/BCF (pH 7.4): 3.54; (7)ACD/KOC (pH 5.5): 86.026; (8)ACD/KOC (pH 7.4): 86.026; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 56.182 cm³; (15)Molar Volume: 198.933 cm³; (16)Polarizability: 22.272×10^-24cm³; (17)Surface Tension: 38.128 dyne/cm; (18)Density: 1.072 g/cm³; (19)Flash Point: 140.203 °C; (20)Enthalpy of Vaporization: 54.887 kJ/mol; (21)Boiling Point: 308.214 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swalloed. Therefore, in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1
(2)InChI: InChI=1/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
(3)InChIKey: PMLBUVZPRKXMOX-UHFFFAOYAO

Product Name

N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE

N-Boc-hexahydro-1H-azepin-4-one Specification

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