3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 262464
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)[nH]cc1C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C11H10N2O3/c1-7-6-12-11(16)13(7)9-4-2-3-8(5-9)10(14)15/h2-6H,1H3,(H,12,16)(H,14,15)
• InChIKey: MIMARCAQTONORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(5-methyl-2-oxo-3H-imidazol-1-yl)benzoic acid
• Synonyms: 3-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD12913171
• PubChem SID: 164318374
• PubChem CID: 45792080

CALCULATED PROPERTIES

• Acid pKa: 3.900019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23226522
• LogD (pH = 7.4): -1.8404291
• Log P: 1.373415
• Molar Refractivity: 58.0942 cm^3
• Polarizability: 21.42368 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%