2-methyl-1-phenyl-1H-imidazole-5-carboxylic acid hydrochloride

• ChemBase ID: 282687
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(n(c(nc1)C)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cnc(n1c1ccccc1)C.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/c1-8-12-7-10(11(14)15)13(8)9-5-3-2-4-6-9;/h2-7H,1H3,(H,14,15);1H
• InChIKey: XVZGZKQPHXKQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-1H-imidazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methyl-3-phenylimidazole-4-carboxylic acid hydrochloride
• Synonyms: 2-methyl-1-phenyl-1H-imidazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20501933
• PubChem SID: 180668218
• PubChem CID: 54595469

CALCULATED PROPERTIES

• Acid pKa: 1.1069654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85036814
• LogD (pH = 7.4): -1.2576644
• Log P: -0.84107554
• Molar Refractivity: 65.5808 cm^3
• Polarizability: 21.507956 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%