[(E)-1-(methylamino)-2-nitroethenyl]({2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl})amine

• ChemBase ID: 166534
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: c1(ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NC)CNC
• Canonical SMILES: CNCc1ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NC
• InChI: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
• InChIKey: WZLBVRXZNDXPPW-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-1-(methylamino)-2-nitroethenyl]({2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl})amine
• IUPAC Traditional name: [(E)-1-(methylamino)-2-nitroethenyl]({2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl})amine
• Synonyms: N-Methyl-N'-[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine; Desmethylranitidine; Desmethyl Ranitidine

Database IDs

• CAS Number: 66357-25-3
• PubChem SID: 162260667
• PubChem CID: 10380064

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0971928
• LogD (pH = 7.4): -0.38469967
• Log P: 0.5984305
• Molar Refractivity: 89.8583 cm^3
• Polarizability: 30.49109 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 88-94°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D292160

A metabolite of Ranitidine.

REFERENCES

• Ferrari, B., et al.: Environ. Toxicol. Chem., 23(5)
• 1344 (5)
• Larsen, T., et al.: J. Biotechnol., 113, 295, (5)
• Escher, B., et al.: Environ. Sci. Technol., 40(5)
• 7402 (5)