2-(2-methyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 307381
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(c(ncc1)C)C(C(=O)O)C
• Canonical SMILES: CC(n1ccnc1C)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-5(7(10)11)9-4-3-8-6(9)2/h3-5H,1-2H3,(H,10,11)
• InChIKey: ZXVMXMYFWOQFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)propanoic acid
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 782414-84-0
• MDL Number: MFCD08667964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0524426
• LogD (pH = 7.4): -1.3823175
• Log P: -1.0696447
• Molar Refractivity: 38.9287 cm^3
• Polarizability: 14.99636 Å^3
• Polar Surface Area: 55.12 Å^2