imidazo[1,5-a]pyridine-1-carboxylic acid

• ChemBase ID: 287280
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: OC(=O)c1c2ccccn2cn1
• Canonical SMILES: OC(=O)c1ncn2c1cccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-6-3-1-2-4-10(6)5-9-7/h1-5H,(H,11,12)
• InChIKey: POWQZFXZDXTXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 138891-51-7
• MDL Number: MFCD11846503
• PubChem SID: 180672811
• PubChem CID: 15169597

CALCULATED PROPERTIES

• Acid pKa: 1.4366615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8436837
• LogD (pH = 7.4): -1.3859626
• Log P: -0.8291488
• Molar Refractivity: 43.2209 cm^3
• Polarizability: 16.311289 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%