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

• ChemBase ID: 276275
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(c(nc[nH]1)C)CNc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NCc1[nH]cnc1C)C
• InChI: InChI=1S/C14H17N3O2/c1-9-4-5-11(14(18)19-3)6-12(9)15-7-13-10(2)16-8-17-13/h4-6,8,15H,7H2,1-3H3,(H,16,17)
• InChIKey: KUIZBDOPQXVKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17529705
• PubChem SID: 164332185
• PubChem CID: 54594096

CALCULATED PROPERTIES

• Acid pKa: 14.053085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.861698
• LogD (pH = 7.4): 1.5755832
• Log P: 1.6202967
• Molar Refractivity: 75.3547 cm^3
• Polarizability: 27.66931 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%