zinc(2+) ion bis((1-oxidopyridin-1-ium-2-yl)sulfanide)

• ChemBase ID: 111799
• Molecular Formular: C10H8N2O2S2Zn
• Molecular Mass: 317.69272
• Monoisotopic Mass: 315.93186151
• SMILES: [Zn+2].[O-][n+]1ccccc1[S-].[O-][n+]1ccccc1[S-]
• Canonical SMILES: [S-]c1cccc[n+]1[O-].[S-]c1cccc[n+]1[O-].[Zn+2]
• InChI: InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2
• InChIKey: OTPSWLRZXRHDNX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis((1-oxidopyridin-1-ium-2-yl)sulfanide)
• IUPAC Traditional name: zinc, ion (zn2+) bis((1-oxidopyridin-1-ium-2-yl)sulfanide); zinc(2+) ion bis((1-oxidopyridin-1-ium-2-yl)sulfanide)
• Synonyms: 1-HYDROXY-2-PYRIDINE THIONE, ZINC SALT; Zinc Pyrithione

Database IDs

• CAS Number: 13463-41-7
• EC Number: 236-671-3
• PubChem SID: 162098150
• PubChem CID: 3005837

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

Physical Property

• Melting Point: 239°C

Safety Information

• RTECS: ZH0950000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:23/24/25
• Safety Statements: S:36/37/39-45

Pharmacology Properties

• Target: Proton Pump

Product Information

• Salt Data: Free Base

DETAILS

MP Biomedicals - 05221073

MP Biomedicals Rare Chemical collection