Benzyl1,4-diazepane-1-carboxylate supplier

Name
BENZYL 1-HOMOPIPERAZINECARBOXYLATE
EINECS 231-313-2
CAS No. 117009-97-9
Article Data6
CAS DataBase
Density 1.117 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₈N₂O₂
Boiling Point 367.9 °C at 760 mmHg
Molecular Weight 234.298
Flash Point 176.3 °C
Transport Information
Appearance
Safety 26-36
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 1-(Benzyloxycarbonyl)homopiperazine;Benzyl1-homopiperazinecarboxylate;benzyl 1,4-diazepane-1-carboxylate;1H-1,4-diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester;
PSA 41.57000
LogP 1.88520

Benzyl1,4-diazepane-1-carboxylate Specification

The Benzyl1,4-diazepane-1-carboxylate, with the CAS registry number 117009-97-9 and EINECS registry number 231-313-2, has the systematic name of benzyl 1,4-diazepane-1-carboxylate. And the molecular formula of this chemical is C₁₃H₁₈N₂O₂. What's more, it should be sealed and stored in a dark, ventilated, cool and dry place, and be protected from oxidizers at the same time.

The physical properties of Benzyl1,4-diazepane-1-carboxylate are as followings: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.5; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 65.41 cm³; (15)Molar Volume: 209.6 cm³; (16)Polarizability: 25.93×10^-24cm³; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.117 g/cm³; (19)Flash Point: 176.3 °C; (20)Enthalpy of Vaporization: 61.45 kJ/mol; (21)Boiling Point: 367.9 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CCCNCC2
(2)InChI: InChI=1/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
(3)InChIKey: BXDQJVDEALOIQW-UHFFFAOYAQ

Product Name

BENZYL 1-HOMOPIPERAZINECARBOXYLATE

Benzyl1,4-diazepane-1-carboxylate Specification

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