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

• ChemBase ID: 63392
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(C(=O)O)cc2c(cccn2)s1
• Canonical SMILES: OC(=O)c1cc2c(s1)cccn2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)7-4-5-6(12-7)2-1-3-9-5/h1-4H,(H,10,11)
• InChIKey: WVWCTPQHJWMLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347187-30-8
• MDL Number: MFCD12198115
• PubChem SID: 162029131
• PubChem CID: 22047169

CALCULATED PROPERTIES

• Acid pKa: 3.3972137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34996477
• LogD (pH = 7.4): -1.6127166
• Log P: 1.5156547
• Molar Refractivity: 43.9095 cm^3
• Polarizability: 17.960682 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%