The 1-Cbz-3-Methylpiperazine, with CAS registry number 84477-85-0, has the systematic name of benzyl 3-methylpiperazine-1-carboxylate. Besides this, it is also called 1-N-CBZ-3-Methyl piperazine. And the chemical formula of this chemical is C13H18N2O2.
Physical properties of 1-Cbz-3-Methylpiperazine: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 106; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 65.507 cm3; (15)Molar Volume: 211.856 cm3; (16)Polarizability: 25.969×10-24cm3; (17)Surface Tension: 39.963 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 170.327 °C; (20)Enthalpy of Vaporization: 60.346 kJ/mol; (21)Boiling Point: 358.024 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CC(NCC2)C
(2)InChI: InChI=1/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
(3)InChIKey: JRPIQMPFKMFAOX-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
(5)Std. InChIKey: JRPIQMPFKMFAOX-UHFFFAOYSA-N
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