2-(propylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 78983
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: n1c(c(ccc1)C(=O)O)SCCC
• Canonical SMILES: CCCSc1ncccc1C(=O)O
• InChI: InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: CSMDLVRDBYKTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(propylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Prop-1-ylsulphanyl)pyridine-3-carboxylic acid; 2-(Prop-1-ylthio)nicotinic acid; 2-(propylthio)nicotinic acid; 2-(n-Propylmercapto)nicotinic acid; 2-(n-Propylthio)pyridine-3-carboxylic acid; 2-(n-Propylthio)nicotinic acid; 2-(正丙硫基)烟酸

Database IDs

• CAS Number: 175135-22-5
• MDL Number: MFCD00051682
• PubChem SID: 162043746
• PubChem CID: 2774526

CALCULATED PROPERTIES

• Acid pKa: 3.704411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5689168
• LogD (pH = 7.4): -0.9114636
• Log P: 2.255965
• Molar Refractivity: 53.5515 cm^3
• Polarizability: 20.358248 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163°C; 161-162°C

Safety Information

• Storage Warning: Irritant
• 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%