3-(methylsulfanyl)imidazo[1,5-a]pyridine-1-carboxylic acid

• ChemBase ID: 262110
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(nc(n2c1cccc2)SC)C(=O)O
• Canonical SMILES: CSc1nc(c2n1cccc2)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-14-9-10-7(8(12)13)6-4-2-3-5-11(6)9/h2-5H,1H3,(H,12,13)
• InChIKey: YDPHJPDQTIHHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)imidazo[1,5-a]pyridine-1-carboxylic acid
• IUPAC Traditional name: 3-(methylsulfanyl)imidazo[1,5-a]pyridine-1-carboxylic acid
• Synonyms: 3-(methylsulfanyl)imidazo[1,5-a]pyridine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03697361
• PubChem SID: 164318020
• PubChem CID: 11837347

CALCULATED PROPERTIES

• Acid pKa: 1.9860134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37189752
• LogD (pH = 7.4): -1.6245452
• Log P: 0.28700632
• Molar Refractivity: 55.4531 cm^3
• Polarizability: 21.214437 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%