sodium 2-methyl-1,4-dihydronaphthalene-1,4-dione trihydrate hydrogen sulfite

• ChemBase ID: 102591
• Molecular Formular: C11H15NaO8S
• Molecular Mass: 330.28677
• Monoisotopic Mass: 330.03853272
• SMILES: O.O.O.[Na+].CC1=CC(=O)c2c(cccc2)C1=O.OS(=O)[O-]
• Canonical SMILES: O=C1C=C(C)C(=O)c2c1cccc2.[O-]S(=O)O.O.O.O.[Na+]
• InChI: InChI=1S/C11H8O2.Na.H2O3S.3H2O/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;;1-4(2)3;;;/h2-6H,1H3;;(H2,1,2,3);3*1H2/q;+1;;;;/p-1
• InChIKey: DJASJROISHYKRV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-1,4-dihydronaphthalene-1,4-dione trihydrate hydrogen sulfite
• IUPAC Traditional name: potassium menadione trihydrate bisulfite
• Synonyms: 2-Methyl-1,4-naphthoquinone sodium bisulfite; MENADIONE SODIUM BISULFITE TRIHYDRATE

Database IDs

• CAS Number: 130-37-0
• EC Number: 204-987-0
• PubChem SID: 162089954
• PubChem CID: 44134814

CALCULATED PROPERTIES

• Acid pKa: 12.936644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8898684
• LogD (pH = 7.4): 1.8898674
• Log P: 1.8898685
• Molar Refractivity: 50.5403 cm^3
• Polarizability: 18.667366 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• RTECS: QK3682000

DETAILS

MP Biomedicals - 02102260

Purity: 63-75%
Water soluble