2-(propylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 78990
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: n1c(c(ccc1)C(=O)N)SCCC
• Canonical SMILES: CCCSc1ncccc1C(=O)N
• InChI: InChI=1S/C9H12N2OS/c1-2-6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,2,6H2,1H3,(H2,10,12)
• InChIKey: JIYBJKGFAMWNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(propylsulfanyl)pyridine-3-carboxamide
• Synonyms: 2-(propylthio)nicotinamide; 2-(n-Propylthio)pyridine-3-carboxamide; 2-(n-Propylmercapto)nicotinamide; 2-(n-Propylthio)nicotinamide; 2-(正丙硫基)烟氨

Database IDs

• CAS Number: 175135-26-9
• MDL Number: MFCD00052904
• PubChem SID: 162043753
• PubChem CID: 2774535

CALCULATED PROPERTIES

• Acid pKa: 12.965907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6041757
• LogD (pH = 7.4): 1.6044384
• Log P: 1.6044407
• Molar Refractivity: 55.3737 cm^3
• Polarizability: 20.854698 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%