sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate

• ChemBase ID: 295235
• Molecular Formular: C5H6NNaO2S
• Molecular Mass: 167.16141
• Monoisotopic Mass: 167.00169372
• SMILES: [Na+].O.[n+]1(c(cccc1)[S-])[O-]
• Canonical SMILES: [S-]c1cccc[n+]1[O-].O.[Na+]
• InChI: InChI=1S/C5H5NOS.Na.H2O/c7-6-4-2-1-3-5(6)8;;/h1-4,8H;;1H2/q;+1;/p-1
• InChIKey: HTJXGDXCIFMYMU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate
• IUPAC Traditional name: sodium (1-oxidopyridin-1-ium-2-yl)sulfanide hydrate
• Synonyms: 2-Mercaptopyridine N-oxide sodium salt hydrate; 2-巯基吡啶 N-氧化物 钠盐 水合物

Database IDs

• CAS Number: 304675-78-3
• MDL Number: MFCD00151244
• Merck Index: 147994
• PubChem SID: 180680766
• PubChem CID: 16212081

CALCULATED PROPERTIES

• Acid pKa: 6.8428946
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.17694847
• LogD (pH = 7.4): -0.4128268
• Log P: 0.19550161
• Molar Refractivity: 31.6388 cm^3
• Polarizability: 13.255843 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UT9000000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%