3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid

• ChemBase ID: 276389
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(nc(n2c1CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n2c1CCCC2)C
• InChI: InChI=1S/C9H12N2O2/c1-6-10-8(9(12)13)7-4-2-3-5-11(6)7/h2-5H2,1H3,(H,12,13)
• InChIKey: JTJIZTHEGKQKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid
• IUPAC Traditional name: 3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid
• Synonyms: 3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyridine-1-carboxylic acid

Database IDs

• MDL Number: MFCD21602417
• PubChem SID: 164332299
• PubChem CID: 71758755

CALCULATED PROPERTIES

• Acid pKa: 1.4728512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8449443
• LogD (pH = 7.4): -1.4747249
• Log P: -0.82507503
• Molar Refractivity: 47.7775 cm^3
• Polarizability: 17.774815 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%