1-Piperazinecarboxylicacid, 3-(hydroxymethyl)-, phenylmethyl ester supplier

Name
4-N-CBZ-2-HYDROXYMETHYL-PIPERAZINE
EINECS
CAS No. 191739-40-9
Article Data3
CAS DataBase
Density 1.189 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₈N₂O₃
Boiling Point 413.8 °C at 760 mmHg
Molecular Weight 250.298
Flash Point 204 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Hydroxymethylpiperazine-1-carboxylic acid benzyl ester;benzyl 3-(hydroxymethyl)piperazine-1-carboxylate;3-(Hydroxymethyl)piperazin-1-carboxylicacid benzyl ester;
PSA 61.80000
LogP 0.85600

1-Piperazinecarboxylicacid, 3-(hydroxymethyl)-, phenylmethyl ester Specification

The 1-Piperazinecarboxylicacid, 3-(hydroxymethyl)-, phenylmethyl ester, with the CAS registry number 191739-40-9, is also known as 4-N-Cbz-2-(hydroxymethyl)piperazine. This chemical's molecular formula is C₁₃H₁₈N₂O₃ and molecular weight is 250.296. What's more, its systematic name is Benzyl 3-(hydroxymethyl)piperazine-1-carboxylate.

Physical properties about 1-Piperazinecarboxylicacid, 3-(hydroxymethyl)-, phenylmethyl ester are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.92; (8)ACD/KOC (pH 7.4): 32.31; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.01 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 67.02 cm³; (15)Molar Volume: 210.4 cm³; (16)Polarizability: 26.57×10^-24 cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.189 g/cm³; (19)Flash Point: 204 °C; (20)Enthalpy of Vaporization: 70.28 kJ/mol; (21)Boiling Point: 413.8 °C at 760 mmHg; (22)Vapour Pressure: 1.38E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)N2CC(NCC2)CO
(2) InChI: InChI=1/C13H18N2O3/c16-9-12-8-15(7-6-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5,12,14,16H,6-10H2
(3) InChIKey: WYLJXEXNZWQHBJ-UHFFFAOYAE

Product Name

4-N-CBZ-2-HYDROXYMETHYL-PIPERAZINE

1-Piperazinecarboxylicacid, 3-(hydroxymethyl)-, phenylmethyl ester Specification

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