1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 39789
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(ncn(c1)c1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-3-2-4-9(12-7)13-5-8(10(14)15)11-6-13/h2-6H,1H3,(H,14,15)
• InChIKey: JPPXNBWJJKUHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)imidazole-4-carboxylic acid
• Synonyms: 1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 477847-81-7
• MDL Number: MFCD02187274
• PubChem SID: 161003096
• PubChem CID: 1480005

CALCULATED PROPERTIES

• Acid pKa: 0.7518204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4279119
• LogD (pH = 7.4): -2.6417665
• Log P: -1.3691679
• Molar Refractivity: 63.6387 cm^3
• Polarizability: 19.986702 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%