4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid

• ChemBase ID: 67722
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C1c2c(CCN1)sc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCNC2
• InChI: InChI=1S/C8H9NO2S/c10-8(11)7-3-5-4-9-2-1-6(5)12-7/h3,9H,1-2,4H2,(H,10,11)
• InChIKey: OEYJTWUFGQRSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydrothieno-[3,2-c]pyridine-2-carboxylic acid; 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 116118-98-0
• MDL Number: MFCD08696382
• PubChem SID: 162033457
• PubChem CID: 14254906

CALCULATED PROPERTIES

• Acid pKa: 2.8751073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1977775
• LogD (pH = 7.4): -1.2071327
• Log P: -1.1974785
• Molar Refractivity: 46.6562 cm^3
• Polarizability: 17.625849 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%