2-(4-Methylpiperazin-1-ylmethyl)benzoic acid (514209-40-6)

The 2-(4-Methylpiperazin-1-ylmethyl)benzoic acid with the CAS number 514209-40-6 is also called benzoic acid, 2-[(4-methyl-1-piperazinyl)methyl]-. Its molecular formula is C₁₃H₁₈N₂O₂. The product category is API intermediates. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.78 Å²; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 66.384 cm³; (13)Molar Volume: 199.402 cm³; (14)Polarizability: 26.317×10^-24cm³; (15)Surface Tension: 49.031 dyne/cm; (16)Enthalpy of Vaporization: 64.955 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN1CCN(CC1)Cc2ccccc2C(=O)O
(2)InChI: InChI=1/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
(3)InChIKey: QFGAZCPGMRUCDN-UHFFFAOYAT