sodium (4,6-dimethylpyrimidin-2-yl)sulfanide

• ChemBase ID: 295984
• Molecular Formular: C6H7N2NaS
• Molecular Mass: 162.18795
• Monoisotopic Mass: 162.02276352
• SMILES: Cc1cc(nc(n1)[S-])C.[Na+]
• Canonical SMILES: Cc1cc(C)nc(n1)[S-].[Na+]
• InChI: InChI=1S/C6H8N2S.Na/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);/q;+1/p-1
• InChIKey: HUDKHPCVAMVYEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4,6-dimethylpyrimidin-2-yl)sulfanide
• IUPAC Traditional name: sodium (4,6-dimethylpyrimidin-2-yl)sulfanide
• Synonyms: 4,6-Dimethylpyrimidine-2-thiol sodium salt; 2-Mercapto-4,6-dimethylpyrimidine sodium salt; 2-巯基-4,6-二甲基嘧啶 钠盐

Database IDs

• CAS Number: 41840-27-1
• MDL Number: MFCD04039775
• PubChem SID: 180681515
• PubChem CID: 23669009

CALCULATED PROPERTIES

• Acid pKa: 9.3455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0841872
• LogD (pH = 7.4): 1.0797547
• Log P: 1.084469
• Molar Refractivity: 37.0234 cm^3
• Polarizability: 15.442344 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• 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%