5-methylimidazo[1,5-a]pyridine-6-carboxylic acid

• ChemBase ID: 247148
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(n2c(cc1)cnc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2n(c1C)cnc2
• InChI: InChI=1S/C9H8N2O2/c1-6-8(9(12)13)3-2-7-4-10-5-11(6)7/h2-5H,1H3,(H,12,13)
• InChIKey: BFWGNJZOMSIIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylimidazo[1,5-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-methylimidazo[1,5-a]pyridine-6-carboxylic acid
• Synonyms: 5-methylimidazo[1,5-a]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 164303058
• PubChem CID: 71758153

CALCULATED PROPERTIES

• Acid pKa: 3.3059978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5508698
• LogD (pH = 7.4): -0.66800565
• Log P: -0.55580235
• Molar Refractivity: 48.7426 cm^3
• Polarizability: 18.060188 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%