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

• ChemBase ID: 33761
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1(c(ncc1)CC)Cc1oc(C(=O)O)cc1
• Canonical SMILES: CCc1nccn1Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-2-10-12-5-6-13(10)7-8-3-4-9(16-8)11(14)15/h3-6H,2,7H2,1H3,(H,14,15)
• InChIKey: JYNOYIGZKBPSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06803266
• PubChem SID: 160997068
• PubChem CID: 20099135

CALCULATED PROPERTIES

• Acid pKa: 3.144809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.046223436
• LogD (pH = 7.4): -0.46373236
• Log P: -0.037230104
• Molar Refractivity: 57.1143 cm^3
• Polarizability: 21.372295 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false