Basic information
- Name:
1-Piperazinecarboxylicacid, 2-methyl-, phenylmethyl ester
- Superlist Name:
- 1-N-Cbz-2-Methylpiperazine
- CAS No.:
444666-46-0
- Molecular Structure:
- Formula:
- C13H18N2O2
- Molecular Weight:
- 234.29
- Synonyms:
- Benzyl2-methylpiperazine-1-carboxylate;
- Density:
- 1.105g/cm3
- Boiling Point:
- 358.024 °C at 760 mmHg
- Flash Point:
- 170.327 °C
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Specification
The 1-N-Cbz-2-Methylpiperazine, with CAS registry number 444666-46-0, has the systematic name of benzyl 2-methylpiperazine-1-carboxylate. Besides this, it is also called 1-piperazinecarboxylic acid, 2-methyl-, phenylmethyl ester. And the chemical formula of this chemical is C13H18N2O2.
Physical properties of 1-N-Cbz-2-Methylpiperazine: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 6; (6)ACD/KOC (pH 5.5): 3; (7)ACD/KOC (pH 7.4): 109; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 41.57 Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 65.507 cm3; (14)Molar Volume: 211.856 cm3; (15)Polarizability: 25.969×10-24cm3; (16)Surface Tension: 39.963 dyne/cm; (17)Enthalpy of Vaporization: 60.346 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CCNCC2C
(2)InChI: InChI=1/C13H18N2O2/c1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
(3)InChIKey: KKBYAYOFCRJQQT-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C13H18N2O2/c1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
(5)Std. InChIKey: KKBYAYOFCRJQQT-UHFFFAOYSA-N
