5-[(2-methyl-1H-imidazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 33760
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1(c(ncc1)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: Cc1nccn1Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c1-7-11-4-5-12(7)6-8-2-3-9(15-8)10(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: GQNJZXWAYAGYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-methylimidazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2-Methyl-1H-imidazol-1-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD06803265
• PubChem SID: 160997067
• PubChem CID: 16783166

CALCULATED PROPERTIES

• Acid pKa: 3.1448276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7447028
• LogD (pH = 7.4): -1.0911084
• Log P: -0.7372426
• Molar Refractivity: 52.4874 cm^3
• Polarizability: 19.548244 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false