2-(4,5-dimethyl-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 309888
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(c(c(nc1)C)C)CC(=O)O
• Canonical SMILES: Cc1c(C)ncn1CC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-5-6(2)9(4-8-5)3-7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: KMUIHDBETHWZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (4,5-dimethylimidazol-1-yl)acetic acid
• Synonyms: (4,5-dimethyl-1H-imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 731016-38-9
• MDL Number: MFCD08668205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3943743
• LogD (pH = 7.4): -1.833165
• Log P: -1.4194962
• Molar Refractivity: 39.7353 cm^3
• Polarizability: 14.924316 Å^3
• Polar Surface Area: 55.12 Å^2