6-(ethylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 269571
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(C(=O)O)cnc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H9NO2S/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: PZQGEXFLCREFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(ethylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 6-(ethylsulfanyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03426635
• PubChem SID: 164325481
• PubChem CID: 819425

CALCULATED PROPERTIES

• Acid pKa: 3.758966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12699988
• LogD (pH = 7.4): -1.400649
• Log P: 1.888861
• Molar Refractivity: 49.0275 cm^3
• Polarizability: 18.519142 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%