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N-4-Cbz-2-piperazinecarboxylic acid

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Name

N-4-Cbz-2-piperazinecarboxylic acid

EINECS N/A
CAS No. 64172-98-1 Density 1.294 g/cm3
PSA 78.87000 LogP 0.94830
Solubility N/A Melting Point None °C
Formula C13H16N2O4 Boiling Point 465.1 °C at 760 mmHg
Molecular Weight 264.281 Flash Point 235.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 64172-98-1 (N-4-CBZ-2-PIPERAZINECARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

1-(Benzyloxycarbonyl)-piperazine-3-carboxylicacid;

Article Data 7

N-4-Cbz-2-piperazinecarboxylic acid Specification

The N-4-Cbz-2-piperazinecarboxylic acid, with the CAS registry number 64172-98-1, is also known as Piperazine-1,3-dicarboxylic acid 1-benzyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C13H16N2O4 and molecular weight is 264.28. Its IUPAC name and systematic name are the same which is called (2R)-4-phenylmethoxycarbonylpiperazin-1-ium-2-carboxylate.

Physical properties of N-4-Cbz-2-piperazinecarboxylic acid: (1)ACD/LogP: 0.88; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 59.08 Å2; (10)Index of Refraction: 1.569; (11)Molar Refractivity: 66.9 cm3; (12)Molar Volume: 204.1 cm3; (13)Surface Tension: 54.6 dyne/cm; (14)Density: 1.294 g/cm3; (15)Flash Point: 235.1 °C; (16)Enthalpy of Vaporization: 76.56 kJ/mol; (17)Boiling Point: 465.1 °C at 760 mmHg; (18)Vapour Pressure: 1.88E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC([NH2+]1)C(=O)[O-])C(=O)OCC2=CC=CC=C2
(2)Isomeric SMILES: C1CN(C[C@@H]([NH2+]1)C(=O)[O-])C(=O)OCC2=CC=CC=C2
(3)InChI: InChI=1S/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/t11-/m1/s1
(4)InChIKey: ARLOIFJEXPDJGV-LLVKDONJSA-N

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