2-(methylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 89465
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: n1c(c(ccc1)C(=O)O)SC
• Canonical SMILES: CSc1ncccc1C(=O)O
• InChI: InChI=1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
• InChIKey: COPSJQVPEUUOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(methylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Methylthio)pyridine-3-carboxylic acid; 2-(Methylmercapto)nicotinic acid; 2-(Methylthio)nicotinic acid 98%; 2-(methylthio)nicotinic acid; 2-(Methylthio)nicotinic acid; 2-(Methylthio)pyridine-3-carboxylic acid; 2-(Methylmercapto)pyridine-3-carboxylic acid; 2-(Methylthio)nicotinic acid; 2-甲硫基烟酸; 2-(甲硫基)吡啶-3-羧酸; 2-(甲硫基)烟酸

Database IDs

• CAS Number: 74470-23-8
• MDL Number: MFCD00010101
• Beilstein Number: 4391503
• PubChem SID: 24855103; 162076345
• PubChem CID: 262400

CALCULATED PROPERTIES

• Acid pKa: 3.7100515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20563331
• LogD (pH = 7.4): -1.686595
• Log P: 1.474326
• Molar Refractivity: 44.2297 cm^3
• Polarizability: 16.69104 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217 °C(lit.); 215-217°C; 215-218°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H7NO2S

DETAILS

Sigma Aldrich - 251089

Packaging
25 g in glass bottle