5-[4-(ethylsulfanyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811619
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: OC(=O)c1cc(cnc1)c1ccc(cc1)SCC
• Canonical SMILES: CCSc1ccc(cc1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO2S/c1-2-18-13-5-3-10(4-6-13)11-7-12(14(16)17)9-15-8-11/h3-9H,2H2,1H3,(H,16,17)
• InChIKey: BUDXATGEJLFVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(ethylsulfanyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(ethylsulfanyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-(4-ETHYLTHIOPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887973-33-3

CALCULATED PROPERTIES

• Acid pKa: 3.9798594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1705354
• LogD (pH = 7.4): -0.34976086
• Log P: 2.5457501
• Molar Refractivity: 73.8502 cm^3
• Polarizability: 29.440878 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%