(2-{[(5-{[bis(2H3)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethyl)[(E)-1-(methylamino)-2-nitroethenyl]amine hydrochloride

• ChemBase ID: 177363
• Molecular Formular: C13H23ClN4O3S
• Molecular Mass: 350.86472
• Monoisotopic Mass: 350.1179393
• SMILES: c1(ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NC)CN(C)C.Cl
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl
• InChI: InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+
• InChIKey: GGWBHVILAJZWKJ-KJEVSKRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(5-{[bis(^2H₃)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethyl)[(E)-1-(methylamino)-2-nitroethenyl]amine hydrochloride
• IUPAC Traditional name: (2-{[(5-{[bis(^2H₃)methylamino]methyl}furan-2-yl)methyl]sulfanyl}ethyl)[(E)-1-(methylamino)-2-nitroethenyl]amine hydrochloride
• Synonyms: N-[2-[[[-5-[(Dimethylamino-d6)methyl)]-2-furanyl]methyl]thio]ethyl]-N’-methyl-2-nitro-1,1-ethenediamine Hydrochloride; AH 19065-d6; Azantac-d6; Melfax-d6; Raniben-d6; Ranidil-d6; Raniplex-d6; Zantac-d6; Zintac-d6; Ranitidine-d6 Hydrochloride

Database IDs

• PubChem SID: 164233273
• PubChem CID: 45040340

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5527394
• LogD (pH = 7.4): 0.21904218
• Log P: 0.98147845
• Molar Refractivity: 95.153 cm^3
• Polarizability: 32.3234 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Methanol; Water
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 102-108°C

Safety Information

• Storage Condition: Hygroscopic, Store under Inert atmosphere -20°C Freezer

DETAILS

Toronto Research Chemicals - R120002

A histamine H2-receptor antagonist which inhibits gastric acid secretion. Antiulcerative.

REFERENCES

• Bradshaw, J., et al.: Brit. J. Pharmacol., 66, 464 (1979)
• Berstad, A., et al.: Scand. J. Gastroenterol, 15, 637 (1979)
• Hohnjec, M., et al.: Anal. Profiles Drug Subs., 15, 533 (1979)