Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-(4-Methylpiperazin-1-ylmethyl)benzoic acid |
EINECS | 1312995-182-4 |
CAS No. | 106261-48-7 | Density | 1.175 g/cm3 |
PSA | 43.78000 | LogP | 1.00800 |
Solubility | Slightly soluble in water. | Melting Point |
310-312 °C |
Formula | C13H18N2O2 | Boiling Point | 377.198 °C at 760 mmHg |
Molecular Weight | 234.298 | Flash Point | 181.923 °C |
Transport Information | N/A | Appearance | white crystalline powder |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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) |
Article Data | 22 |
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