4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 245903
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c12sc(cc1c(cc(n2)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2)C(=O)O
• InChI: InChI=1S/C10H9NO2S/c1-5-3-6(2)11-9-7(5)4-8(14-9)10(12)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: OKPHGWXJQSOYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660771
• PubChem SID: 164301813
• PubChem CID: 4961883

CALCULATED PROPERTIES

• Acid pKa: 3.5546515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27811772
• LogD (pH = 7.4): -0.9855978
• Log P: 1.9506313
• Molar Refractivity: 53.8668 cm^3
• Polarizability: 20.833582 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%