2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole

• ChemBase ID: 166358
• Molecular Formular: C16H16N4O5S
• Molecular Mass: 376.38704
• Monoisotopic Mass: 376.08414063
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(c(cn1)C)[N+](=O)[O-])C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cc1ncc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C16H16N4O5S/c1-9-7-17-14(10(2)15(9)20(21)22)8-26(23,24)16-18-12-5-4-11(25-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,18,19)
• InChIKey: MNPWGADZIZGHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3,5-dimethyl-4-nitropyridin-2-yl)methanesulfonyl]-5-methoxy-1H-1,3-benzodiazole
• Synonyms: 5-Methoxy-2-{[(4-nitro-3,5-dimethyl-pyridine-2-yl)methyl]sulfonyl}-1H-benzimidazo-le; 4-Desmethoxy-4-nitro Omeprazole Sulfone

Database IDs

• CAS Number: 1076199-93-3
• PubChem SID: 162260491
• PubChem CID: 29977376

CALCULATED PROPERTIES

• Acid pKa: 6.6507354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.612145
• LogD (pH = 7.4): 2.0449452
• Log P: 2.6380584
• Molar Refractivity: 94.0002 cm^3
• Polarizability: 37.31144 Å^3
• Polar Surface Area: 130.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 89-93°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290515

Impurity B from the synthesis of Omeprazole.