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

• ChemBase ID: 281851
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: c12C(C(=O)O)NCCc1scc2.Cl
• Canonical SMILES: OC(=O)C1NCCc2c1ccs2.Cl
• InChI: InChI=1S/C8H9NO2S.ClH/c10-8(11)7-5-2-4-12-6(5)1-3-9-7;/h2,4,7,9H,1,3H2,(H,10,11);1H
• InChIKey: GBOQCHMSTBMOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209729
• PubChem SID: 180667382
• PubChem CID: 47003508

CALCULATED PROPERTIES

• Acid pKa: 2.0536928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2943907
• LogD (pH = 7.4): -1.3022975
• Log P: -1.2945262
• Molar Refractivity: 45.4458 cm^3
• Polarizability: 17.628954 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.548

Product Information

• Purity: 95%