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

• ChemBase ID: 263200
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: c1(nc(c2n1cccc2)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1nc(n2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C9H8N2O4S/c1-16(14,15)9-10-7(8(12)13)6-4-2-3-5-11(6)9/h2-5H,1H3,(H,12,13)
• InChIKey: SLURAPAPDCOTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196010
• PubChem SID: 164319110
• PubChem CID: 12617476

CALCULATED PROPERTIES

• Acid pKa: 3.1318614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3617642
• LogD (pH = 7.4): -3.4773042
• Log P: -0.020602558
• Molar Refractivity: 56.6978 cm^3
• Polarizability: 22.402029 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.136

Product Information

• Purity: 95%