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

• ChemBase ID: 13635
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1nc(n(c1)CC(=O)O)C
• Canonical SMILES: Cc1nccn1CC(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-5-7-2-3-8(5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: DKLNXONACKSAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (2-methylimidazol-1-yl)acetic acid
• Synonyms: (2-methyl-1H-imidazol-1-yl)acetic acid hydrochloride; (2-methyl-1H-imidazol-1-yl)acetic acid; (2-Methyl-imidazol-1-yl)-acetic acid; 2-(2-methyl-1H-imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 25023-36-3
• MDL Number: MFCD03250177; MFCD06801036
• PubChem SID: 160976942
• PubChem CID: 650088

CALCULATED PROPERTIES

• Acid pKa: 3.7227356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6227088
• LogD (pH = 7.4): -1.9388857
• Log P: -1.6384641
• Molar Refractivity: 34.4348 cm^3
• Polarizability: 13.174284 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.131
• Hydrophobicity(logP): -0.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl