2-phenyl-1H-imidazole-4-carboxylic acid hydrate

• ChemBase ID: 90901
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(c2ccccc2)[nH]cc1C(=O)O.O
• Canonical SMILES: OC(=O)c1c[nH]c(n1)c1ccccc1.O
• InChI: InChI=1S/C10H8N2O2.H2O/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7;/h1-6H,(H,11,12)(H,13,14);1H2
• InChIKey: YIVKWERKOGOQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazole-4-carboxylic acid hydrate
• IUPAC Traditional name: 2-phenyl-1H-imidazole-4-carboxylic acid hydrate
• Synonyms: 4-Carboxy-2-phenyl-1H-imidazole hydrate; (4-Carboxy-1H-imidazol-2-yl)benzene hydrate; 2-Phenyl-1H-imidazole-4-carboxylic acid hydrate 95%

Database IDs

• CAS Number: 77498-98-7
• MDL Number: MFCD04974056
• PubChem SID: 162077610
• PubChem CID: 2738138

CALCULATED PROPERTIES

• Acid pKa: 1.2684447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.041017357
• LogD (pH = 7.4): -1.3365194
• Log P: 0.26943886
• Molar Refractivity: 60.9986 cm^3
• Polarizability: 19.744452 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon