thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 42619
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(sc2c(c1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)nccc2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)
• InChIKey: XGCSHAYMNOFFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: thieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: Thieno[2,3-b]pyridine-2-carboxylic acid; 2-Carboxythieno[2,3-b]pyridine

Database IDs

• CAS Number: 59944-76-2
• MDL Number: MFCD07371381
• PubChem SID: 162047382
• PubChem CID: 7162095

CALCULATED PROPERTIES

• Acid pKa: 3.334497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36950138
• LogD (pH = 7.4): -1.6314683
• Log P: 1.6605712
• Molar Refractivity: 44.2341 cm^3
• Polarizability: 17.320608 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-294°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%