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

• ChemBase ID: 289420
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: O=C(c1sc2c(c1)CNCC2)O.Cl
• Canonical SMILES: OC(=O)c1cc2c(s1)CCNC2.Cl
• InChI: InChI=1S/C8H9NO2S.ClH/c10-8(11)7-3-5-4-9-2-1-6(5)12-7;/h3,9H,1-2,4H2,(H,10,11);1H
• InChIKey: MWZDFPMMKQJYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116118-99-1
• MDL Number: MFCD20489124
• PubChem SID: 180674951
• PubChem CID: 68643989

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

Product Information

• Purity: 95+%