sodium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

• ChemBase ID: 798413
• Molecular Formular: C17H19N3NaO3S+
• Molecular Mass: 368.40583
• Monoisotopic Mass: 368.10448176
• SMILES: [Na+].c12[nH]c(nc1cc(cc2)OC)S(=O)Cc1ncc(c(c1C)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C.[Na+]
• InChI: InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/q;+1
• InChIKey: KNVABRFVZVESIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: sodium antra
• Synonyms: sodium 5-methoxy-2-((4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl)benzoimidazole

Database IDs

• CAS Number: 95510-70-6

CALCULATED PROPERTIES

• Acid pKa: 9.677577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.361734
• LogD (pH = 7.4): 2.4305165
• Log P: 2.433509
• Molar Refractivity: 93.6623 cm^3
• Polarizability: 37.34941 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%