2-(prop-2-en-1-ylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 78986
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: n1c(c(ccc1)C(=O)O)SCC=C
• Canonical SMILES: C=CCSc1ncccc1C(=O)O
• InChI: InChI=1S/C9H9NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h2-5H,1,6H2,(H,11,12)
• InChIKey: KSBMXXMQUGZNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Allylthio)nicotinic acid; 2-(Allylmercapto)nicotinic acid; 2-(Allylthio)pyridine-3-carboxylic acid; 2-(Allylthio)nicotinic acid; 2-(丙烯基硫代)烟酸

Database IDs

• CAS Number: 175135-25-8
• MDL Number: MFCD00051681
• PubChem SID: 162043749
• PubChem CID: 1810568

CALCULATED PROPERTIES

• Acid pKa: 3.6981072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41963372
• LogD (pH = 7.4): -1.0600452
• Log P: 2.1145785
• Molar Refractivity: 53.4416 cm^3
• Polarizability: 20.113546 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149°C; 147-149°C

Safety Information

• Storage Warning: Harmful
• 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%