sodium (Z)-1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethen-1-olate

• ChemBase ID: 165389
• Molecular Formular: C12H18N3NaO4S
• Molecular Mass: 323.34379
• Monoisotopic Mass: 323.09157135
• SMILES: c1(ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/[O-])CN(C)C.[Na+]
• Canonical SMILES: CN(Cc1ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/[O-])C.[Na+]
• InChI: InChI=1S/C12H19N3O4S.Na/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18;/h3-4,8,13,16H,5-7,9H2,1-2H3;/q;+1/p-1/b12-8-
• InChIKey: YWETXBRGXAEYGG-JCTPKUEWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (Z)-1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethen-1-olate
• IUPAC Traditional name: sodium (Z)-1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenolate
• Synonyms: N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitroacetamide Ion(1-) Sodium; Demethylamino Ranitidine Acetamide Sodium

Database IDs

• CAS Number: 112251-56-6
• PubChem SID: 162259522
• PubChem CID: 13884586

CALCULATED PROPERTIES

• Acid pKa: 6.326851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3675518
• LogD (pH = 7.4): -0.63352996
• Log P: -0.6349399
• Molar Refractivity: 99.2712 cm^3
• Polarizability: 29.710175 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230805

Ranitidine (R120000) impurity. A degradation product of Ranitidine hydrochloride.

REFERENCES

• Haywood, Phillip A., et al.: Org. Bio-Organic Chem., 5, 951 (1987)