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

• ChemBase ID: 275850
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc(n2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C9H8N2O2/c1-6-10-8(9(12)13)7-4-2-3-5-11(6)7/h2-5H,1H3,(H,12,13)
• InChIKey: UESQBBQFFFSRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazo[1,5-a]pyridine-1-carboxylic acid
• IUPAC Traditional name: 3-methylimidazo[1,5-a]pyridine-1-carboxylic acid
• Synonyms: 3-methylimidazo[1,5-a]pyridine-1-carboxylic acid

Database IDs

• MDL Number: MFCD10023806
• PubChem SID: 164331760
• PubChem CID: 28752034

CALCULATED PROPERTIES

• Acid pKa: 1.4432926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.194766
• LogD (pH = 7.4): -1.4465395
• Log P: -1.1896689
• Molar Refractivity: 47.6616 cm^3
• Polarizability: 18.068966 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%