3-ethylimidazo[1,5-a]pyridine-1-carboxylic acid

• ChemBase ID: 275851
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(nc(n2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCc1nc(c2n1cccc2)C(=O)O
• InChI: InChI=1S/C10H10N2O2/c1-2-8-11-9(10(13)14)7-5-3-4-6-12(7)8/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: VROXUNCUPSXNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10023807
• PubChem SID: 164331761
• PubChem CID: 14788277

CALCULATED PROPERTIES

• Acid pKa: 1.4448532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49527162
• LogD (pH = 7.4): -0.80355114
• Log P: -0.48878217
• Molar Refractivity: 52.2885 cm^3
• Polarizability: 19.905407 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.511

Product Information

• Purity: 95%