imidazo[1,5-a]pyridine-8-carboxylic acid

• ChemBase ID: 68190
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12c(cccn1cnc2)C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1cnc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-1-3-10-5-9-4-7(6)10/h1-5H,(H,11,12)
• InChIKey: ZGKISOIXEAIYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,5-a]pyridine-8-carboxylic acid
• IUPAC Traditional name: imidazo[1,5-a]pyridine-8-carboxylic acid
• Synonyms: Imidazo[1,5-a]pyridine-8-carboxylic acid

Database IDs

• CAS Number: 697739-13-2
• MDL Number: MFCD11870762
• PubChem SID: 162033922
• PubChem CID: 45088717

CALCULATED PROPERTIES

• Acid pKa: 3.0320442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7530381
• LogD (pH = 7.4): -0.9671263
• Log P: -0.7484492
• Molar Refractivity: 43.5929 cm^3
• Polarizability: 16.301228 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%