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

• ChemBase ID: 293249
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: O=C(c1sc2c(c1)ccnc2)O
• Canonical SMILES: OC(=O)c1cc2c(s1)cncc2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)6-3-5-1-2-9-4-7(5)12-6/h1-4H,(H,10,11)
• InChIKey: GHYPQAOXZUEFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478149-00-7
• MDL Number: MFCD13659442
• PubChem SID: 180678780
• PubChem CID: 22047137

CALCULATED PROPERTIES

• Acid pKa: 2.717355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6001719
• LogD (pH = 7.4): -1.9572649
• Log P: 0.5745003
• Molar Refractivity: 44.2815 cm^3
• Polarizability: 17.959282 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%