1-methyl-4-phenyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 803977
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(cnc(c1C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)c1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-13-7-12-9(10(13)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: RPJKZONANHLFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-phenylimidazole-4-carboxylic acid
• Synonyms: 1-METHYL-4-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 655253-58-0

CALCULATED PROPERTIES

• Acid pKa: 0.8770907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31164187
• LogD (pH = 7.4): -0.89192533
• Log P: 0.41795063
• Molar Refractivity: 55.8074 cm^3
• Polarizability: 22.187822 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%