thieno[3,2-b]pyridine-6-carboxylic acid

• ChemBase ID: 275175
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(C(=O)O)cc2c(nc1)ccs2
• Canonical SMILES: OC(=O)c1cnc2c(c1)scc2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)5-3-7-6(9-4-5)1-2-12-7/h1-4H,(H,10,11)
• InChIKey: WEYMRIJRWNCSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17015973
• PubChem SID: 164331085
• PubChem CID: 14025922

CALCULATED PROPERTIES

• Acid pKa: 3.7417328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.101541854
• LogD (pH = 7.4): -1.6208954
• Log P: 1.6750314
• Molar Refractivity: 44.1254 cm^3
• Polarizability: 17.940666 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%