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CAS No.: | 191739-40-9 |
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Name: | 4-N-CBZ-2-HYDROXYMETHYL-PIPERAZINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C13H18N2O3 |
Molecular Weight: | 250.298 |
Synonyms: | 3-Hydroxymethylpiperazine-1-carboxylic acid benzyl ester;benzyl 3-(hydroxymethyl)piperazine-1-carboxylate;3-(Hydroxymethyl)piperazin-1-carboxylicacid benzyl ester; |
Density: | 1.189 g/cm3 |
Boiling Point: | 413.8 °C at 760 mmHg |
Flash Point: | 204 °C |
PSA: | 61.80000 |
LogP: | 0.85600 |
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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