3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid

• ChemBase ID: 248006
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n12c(c(ccc2cnc1C1CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc2n(c1C)c(nc2)C1CC1
• InChI: InChI=1S/C12H12N2O2/c1-7-10(12(15)16)5-4-9-6-13-11(14(7)9)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,15,16)
• InChIKey: GEEJJJDJRQFITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid
• Synonyms: 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylic acid

Database IDs

• PubChem SID: 164303916
• PubChem CID: 71758360

CALCULATED PROPERTIES

• Acid pKa: 3.2980323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13126363
• LogD (pH = 7.4): -0.21060881
• Log P: -0.13488165
• Molar Refractivity: 60.5825 cm^3
• Polarizability: 22.770592 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%