N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

• ChemBase ID: 177365
• Molecular Formular: C13H22N4O4S
• Molecular Mass: 330.40318
• Monoisotopic Mass: 330.1361762
• SMILES: c1(ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NC)C[N+](C)(C)[O-]
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)C[N+](C)(C)[O-]
• InChI: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
• InChIKey: DFJVUWAHTQPQCV-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide
• IUPAC Traditional name: N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide
• Synonyms: N-[2-[[[5-[(Dimethyloxidoamino)methyl]-2-furanyl]methyl]thio]ethyl]-N’-methyl-2-nitro-1,1-ethenediamine; Ranitidine N-Oxide

Database IDs

• CAS Number: 73857-20-2
• PubChem SID: 164233275
• PubChem CID: 3033888

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14446028
• LogD (pH = 7.4): -0.14291644
• Log P: -0.14289671
• Molar Refractivity: 97.1979 cm^3
• Polarizability: 32.51827 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Orange Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - R120010

A metabolite of Ranitidine (R120000).