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106261-48-7

Basic Information
CAS No.: 106261-48-7
Name: 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid
Article Data: 22
Molecular Structure:
Molecular Structure of 106261-48-7 (4-(4-Methylpiperazin-1-ylmethyl)benzoic acid)
Formula: C13H18N2O2
Molecular Weight: 234.298
Synonyms: 4-(4-METHYLPIPERAZIN-1-YLMETHYL)BENZOIC ACID;4-[(4-Methyl-1-piperaziny)methyl]benzoic acid dihydrochloride;Benzoic acid,4-[(4-methyl-1-piperazinyl)methyl]-;4-(4-Methyl-1-piperazinylMethyl)benzoic Acid;4-[(4-Methyl-1-piperaziny)Methyl]benzoic acid dihy;Imatinib Related Compound (4-(4-Methylpiperazin-1-yl)methyl)benzoic Acid)
EINECS: 1312995-182-4
Density: 1.175 g/cm3
Melting Point: 310-312 °C
Boiling Point: 377.198 °C at 760 mmHg
Flash Point: 181.923 °C
Solubility: Slightly soluble in water.
Appearance: white crystalline powder
PSA: 43.78000
LogP: 1.00800
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Specification

The 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid, with the CAS registry number 106261-48-7, is also known as 4-(4-Methylpiperazinyl)methylbenzoic acid. This chemical's molecular formula is C13H18N2O2 and molecular weight is 234.29. What's more, its systematic name is 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid.

Physical properties of 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid are: (1)ACD/LogP: 0.564; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.90; (4)ACD/LogD (pH 7.4): -2.02; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.78 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 66.384 cm3; (15)Molar Volume: 199.402 cm3; (16)Polarizability: 26.317×10-24cm3; (17)Surface Tension: 49.0 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 181.923 °C; (20)Enthalpy of Vaporization: 65.924 kJ/mol; (21)Boiling Point: 377.198 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN1CCN(CC1)Cc2ccc(cc2)C(=O)O
(2)Std. InChI: InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
(3)Std. InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N