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

• ChemBase ID: 252612
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(sc2c(c1C)c(cc(n2)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C11H11NO2S/c1-5-4-6(2)12-10-8(5)7(3)9(15-10)11(13)14/h4H,1-3H3,(H,13,14)
• InChIKey: QAGQDZRYEZEPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656571
• PubChem SID: 164308522
• PubChem CID: 16227327

CALCULATED PROPERTIES

• Acid pKa: 3.385675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6342187
• LogD (pH = 7.4): -0.50441253
• Log P: 2.4748428
• Molar Refractivity: 58.908 cm^3
• Polarizability: 22.586008 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 3.07

Product Information

• Purity: 95%