1-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 173643
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12cnc(cc1n(cn2)C)C(=O)O
• Canonical SMILES: Cn1cnc2c1cc(nc2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-11-4-10-6-3-9-5(8(12)13)2-7(6)11/h2-4H,1H3,(H,12,13)
• InChIKey: HCPCXGIYSBQULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-methylimidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 1-Methyl-1H-imidazo[4.5-c]pyridine-6-carboxylic Acid

Database IDs

• CAS Number: 1234014-36-8
• PubChem SID: 164229553
• PubChem CID: 21892209

CALCULATED PROPERTIES

• Acid pKa: 2.1865983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5269674
• LogD (pH = 7.4): -3.009104
• Log P: -0.086531
• Molar Refractivity: 44.5925 cm^3
• Polarizability: 17.870266 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M313080

Used for the synthesis of phenothiazine derivatives of spinaceamine and 2-azaspinaceamine.

REFERENCES

• Williams, R., et al.: J. Pharm. Sci., 71, 119 (1978)
• Mashkovskii, M., et al.: Drugs, 393 (1978)
• Yutilov, Y., et al.: Pharma. Chem. J., 35, 15 ( (1978)