2-sulfanylpyridine-3-carboxylic acid

• ChemBase ID: 34710
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1(C(=O)O)c(nccc1)S
• Canonical SMILES: OC(=O)c1cccnc1S
• InChI: InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)
• InChIKey: WYKHFQKONWMWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-sulfanylpyridine-3-carboxylic acid
• Synonyms: 2-Mercaptonicotinic acid; 2-Mercaptopyridine-3-carboxylic acid; 2-Mercaptonicotinic acid; 2-Mercaptonicotinic acid; 2-Mercaptopyridine-3-carboxylic acid; 2-Thionicotinic acid 98%; 2-巯基烟酸; 2-巯基-3-吡啶甲酸; 2-巯基烟酸

Database IDs

• CAS Number: 38521-46-9
• MDL Number: MFCD00010102
• Beilstein Number: 119029
• PubChem SID: 160998017; 24866270
• PubChem CID: 673681

CALCULATED PROPERTIES

• Acid pKa: 3.6072774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.86047024
• LogD (pH = 7.4): -2.5000358
• Log P: 0.90511256
• Molar Refractivity: 39.4806 cm^3
• Polarizability: 14.8597145 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-265 °C(lit.); 268-270°C; ca 270°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90+%; 95+%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H5NO2S

DETAILS

Sigma Aldrich - 419702

Packaging
25, 100 g in glass bottle