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494782-67-1

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Basic Information
CAS No.: 494782-67-1
Name: 2-(4-BENZYL-PIPERAZIN-1-YL)-BENZOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 494782-67-1 (2-(4-BENZYL-PIPERAZIN-1-YL)-BENZOIC ACID)
Formula: C18H20N2O2
Molecular Weight: 296.36
Synonyms: 2-(4-Benzylpiperazin-1-yl)benzoicacid;
Density: 1.217 g/cm3
Boiling Point: 463.984 °C at 760 mmHg
Flash Point: 234.409 °C
PSA: 43.78000
LogP: 2.70990
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Specification

The Benzoic acid, 2-[4-(phenylmethyl)-1-piperazinyl]- has CAS registry number 494782-67-1. This chemical's molecular formula is C18H20N2O2 and molecular weight is 296.36. What's more, its systematic name is 2-(4-Benzylpiperazin-1-yl)benzoic acid.

Physical properties about Benzoic acid, 2-[4-(phenylmethyl)-1-piperazinyl]- are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.78 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 86.121 cm3; (15)Molar Volume: 243.595 cm3; (16)Polarizability: 34.141×10-24 cm3; (17)Surface Tension: 54.359 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 234.409 °C; (20)Enthalpy of Vaporization: 76.42 kJ/mol; (21)Boiling Point: 463.984 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c3ccccc3N2CCN(Cc1ccccc1)CC2
(2) InChI: InChI=1/C18H20N2O2/c21-18(22)16-8-4-5-9-17(16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,22)
(3) InChIKey: FJUPXLLPYKXHPF-UHFFFAOYAI