3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzoic acid

• ChemBase ID: 33743
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(c(ncc1)CC)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cn1ccnc1CC)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-3-13-15-6-7-16(13)9-11-8-10(14(17)18)4-5-12(11)19-2/h4-8H,3,9H2,1-2H3,(H,17,18)
• InChIKey: PTAMACAERNFZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(2-ethylimidazol-1-yl)methyl]-4-methoxybenzoic acid
• Synonyms: 3-[(2-Ethyl-1H-imidazol-1-yl)methyl]-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD10485510
• PubChem SID: 160997050
• PubChem CID: 24225660

CALCULATED PROPERTIES

• Acid pKa: 4.3339887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84379405
• LogD (pH = 7.4): 0.41851893
• Log P: 0.81362045
• Molar Refractivity: 71.3091 cm^3
• Polarizability: 26.96228 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false