4-(2-methyl-1H-imidazol-1-yl)benzoic acid hydrate hydrochloride

• ChemBase ID: 75860
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: n1c(n(c2ccc(cc2)C(=O)O)cc1)C.Cl.O
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ccnc1C.O.Cl
• InChI: InChI=1S/C11H10N2O2.ClH.H2O/c1-8-12-6-7-13(8)10-4-2-9(3-5-10)11(14)15;;/h2-7H,1H3,(H,14,15);1H;1H2
• InChIKey: PSHJNJCAKINUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)benzoic acid hydrate hydrochloride
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)benzoic acid hydrate hydrochloride
• Synonyms: 4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate

Database IDs

• CAS Number: 921938-78-5
• MDL Number: MFCD09258631
• PubChem SID: 162040778
• PubChem CID: 44118781

CALCULATED PROPERTIES

• Acid pKa: 4.666434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48764312
• LogD (pH = 7.4): -1.0541614
• Log P: -0.547652
• Molar Refractivity: 65.7033 cm^3
• Polarizability: 21.501606 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313-315°C

Safety Information

• Storage Warning: Harmful