6-sulfanylpyridine-3-carboxylic acid

• ChemBase ID: 147698
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1cc(ncc1C(=O)O)S
• Canonical SMILES: Sc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)
• InChIKey: JWWGTYCXARQFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-sulfanylpyridine-3-carboxylic acid
• Synonyms: 6-Mercaptonicotinic acid; 6-Mercaptopyridine-3-carboxylic acid; 6-巯基烟酸; 6-巯基吡啶-3-羧酸

Database IDs

• CAS Number: 92823-43-3
• MDL Number: MFCD00192261
• PubChem SID: 162241883; 24865412
• PubChem CID: 819384

CALCULATED PROPERTIES

• Acid pKa: 3.7648113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6615766
• LogD (pH = 7.4): -2.4155674
• Log P: 1.100821
• Molar Refractivity: 39.4806 cm^3
• Polarizability: 14.8552475 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H5NO2S

DETAILS

Sigma Aldrich - 406902

Packaging
1, 10 g in glass bottle