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4-Cbz-piperazine-2-carboxylate methyl ester

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Name

4-Cbz-piperazine-2-carboxylate methyl ester

EINECS N/A
CAS No. 129799-11-7 Density 1.212 g/cm3
PSA 67.87000 LogP 1.03670
Solubility N/A Melting Point N/A
Formula C14H18N2O4 Boiling Point 406.5 °C at 760 mmHg
Molecular Weight 278.308 Flash Point 199.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 129799-11-7 (4-Cbz-piperazine-2-carboxylate methyl ester) Hazard Symbols N/A
Synonyms

Methyl4-(benzyloxycarbonyl)piperazine-2-carboxylate;1-benzyl 3-methyl piperazine-1,3-dicarboxylate;1,3-Piperazinedicarboxylic acid, 3-methyl 1-(phenylmethyl) ester;1-Benzyl 3-methyl piperazine-1,3-dicarboxylate;Methyl-4-CBZ piperazine-2-carboxylate;Methyl-4-CBZ piperazine-2-carboxylate;Piperazine-1,3-dicarboxylic acid 1-benzyl ester 3-methyl ester;

Article Data 3

4-Cbz-piperazine-2-carboxylate methyl ester Specification

The 4-Cbz-piperazine-2-carboxylate methyl ester, with the CAS registry number 129799-11-7, has the systematic name of 1-benzyl 3-methyl piperazine-1,3-dicarboxylate. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C14H18N2O4.

The characteristics of 4-Cbz-piperazine-2-carboxylate methyl ester are as followings: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 2.01; (6)ACD/BCF (pH 7.4): 5.98; (7)ACD/KOC (pH 5.5): 41.78; (8)ACD/KOC (pH 7.4): 124.33; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 71.74 cm3; (15)Molar Volume: 229.4 cm3; (16)Polarizability: 28.44×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 199.7 °C; (20)Enthalpy of Vaporization: 65.83 kJ/mol; (21)Boiling Point: 406.5 °C at 760 mmHg; (22)Vapour Pressure: 8.08E-07 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CC(C(=O)OC)NCC2
(2)InChI: InChI=1/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
(3)InChIKey: FYKXWBBQYZXPFB-UHFFFAOYAO

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