imidazo[1,5-a]pyridine-7-carboxylic acid

• ChemBase ID: 68067
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12cc(ccn1cnc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccn2c(c1)cnc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-1-2-10-5-9-4-7(10)3-6/h1-5H,(H,11,12)
• InChIKey: GMBMIWBXIHLWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,5-a]pyridine-7-carboxylic acid
• IUPAC Traditional name: imidazo[1,5-a]pyridine-7-carboxylic acid
• Synonyms: Imidazo[1,5-a]pyridine-7-carboxylic acid

Database IDs

• CAS Number: 588720-29-0
• MDL Number: MFCD11870763
• PubChem SID: 162033799
• PubChem CID: 12132799

CALCULATED PROPERTIES

• Acid pKa: 3.1623793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7511273
• LogD (pH = 7.4): -0.8793514
• Log P: -0.7561146
• Molar Refractivity: 43.5929 cm^3
• Polarizability: 16.300621 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%