3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid

• ChemBase ID: 256645
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: c1(sc2c(c1C)cc(C(=O)O)cn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)c(s2)C(=O)O
• InChI: InChI=1S/C10H7NO4S/c1-4-6-2-5(9(12)13)3-11-8(6)16-7(4)10(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
• InChIKey: FZWOHGUVKJGXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
• Synonyms: 3-methylthieno[2,3-b]pyridine-2,5-dicarboxylic acid

Database IDs

• MDL Number: MFCD10586460
• PubChem SID: 164312555
• PubChem CID: 25528735

CALCULATED PROPERTIES

• Acid pKa: 3.0499687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1461735
• LogD (pH = 7.4): -4.793811
• Log P: 1.9600868
• Molar Refractivity: 56.5315 cm^3
• Polarizability: 21.519274 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%