2-hydroxy-5-(1H-imidazol-1-yl)benzoic acid

• ChemBase ID: 270932
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(cc(n2cncc2)ccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)n1cncc1
• InChI: InChI=1S/C10H8N2O3/c13-9-2-1-7(5-8(9)10(14)15)12-4-3-11-6-12/h1-6,13H,(H,14,15)
• InChIKey: BCDMDOUWGCCDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(1H-imidazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(imidazol-1-yl)benzoic acid
• Synonyms: 2-hydroxy-5-(1H-imidazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD08668343
• PubChem SID: 164326842
• PubChem CID: 12463111

CALCULATED PROPERTIES

• Acid pKa: 2.655176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14350617
• LogD (pH = 7.4): -1.0946167
• Log P: -0.109508224
• Molar Refractivity: 63.2435 cm^3
• Polarizability: 20.366997 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%