4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid

• ChemBase ID: 276239
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(nc[nH]c1C)CNc1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1NCc1nc[nH]c1C)C(=O)O
• InChI: InChI=1S/C13H15N3O2/c1-8-3-4-10(13(17)18)5-11(8)14-6-12-9(2)15-7-16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: HWJMFNGYTLOLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid
• Synonyms: 4-methyl-3-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD17383933
• PubChem SID: 164332149
• PubChem CID: 54594075

CALCULATED PROPERTIES

• Acid pKa: 4.9511466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33192435
• LogD (pH = 7.4): -0.35501662
• Log P: 0.27152792
• Molar Refractivity: 70.7441 cm^3
• Polarizability: 25.581028 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.725

Product Information

• Purity: 95%