2-(ethylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 78987
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: n1c(c(ccc1)C(=O)O)SCC
• Canonical SMILES: CCSc1ncccc1C(=O)O
• InChI: InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: LYHPPDODTUEXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(ethylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Ethylmercapto)nicotinic acid; 2-(Ethylthio)pyridine-3-carboxylic acid; 2-(Ethylthio)nicotinic acid; 2-(ethylthio)nicotinic acid; 2-(乙基硫代)烟酸

Database IDs

• CAS Number: 27868-76-4
• EC Number: 000-000-0
• MDL Number: MFCD00051680
• Beilstein Number: 388961
• PubChem SID: 162043750
• PubChem CID: 591734

CALCULATED PROPERTIES

• Acid pKa: 3.7048173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.046467282
• LogD (pH = 7.4): -1.4339554
• Log P: 1.7330048
• Molar Refractivity: 49.0275 cm^3
• Polarizability: 18.52372 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-187°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%