(Z)-3-{[(2-{[diamino(13C)methylidene]amino}(2,4-13C2)-1,3-thiazol-4-yl)methyl]sulfanyl}-N'-sulfamoylpropimidamide

• ChemBase ID: 168862
• Molecular Formular: C8H15N7O2S3
• Molecular Mass: 340.42336451
• Monoisotopic Mass: 340.05500027
• SMILES: s1c[13c](n[13c]1N=[13C](N)N)CSCC/C(=N/S(=O)(=O)N)/N
• Canonical SMILES: N[13C](=N[13c]1sc[13c](n1)CSCC/C(=N/S(=O)(=O)N)/N)N
• InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)/i5+1,7+1,8+1
• InChIKey: XUFQPHANEAPEMJ-QIOHBQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-3-{[(2-{[diamino(^1^3C)methylidene]amino}(2,4-^1^3C₂)-1,3-thiazol-4-yl)methyl]sulfanyl}-N'-sulfamoylpropimidamide
• IUPAC Traditional name: (Z)-3-{[(2-{[diamino(^1^3C)methylidene]amino}(2,4-^1^3C₂)-1,3-thiazol-4-yl)methyl]sulfanyl}-N'-sulfamoylpropimidamide
• Synonyms: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide-13C3; N-(Aminosulfonyl)-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]propanimidamide-13C3; Amfamox-13C3; Antodine-13C3; Famodin-13C3; Famosan-13C3; Ganor-13C3; Lecedil-13C3; Mosul-13C3; Motiax-13C3; Ulfamid-13C3; Famotidine-13C3

Database IDs

• PubChem SID: 162262994
• PubChem CID: 45039245

CALCULATED PROPERTIES

• Acid pKa: 9.287259
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.40545
• LogD (pH = 7.4): -2.6732495
• Log P: -1.9501336
• Molar Refractivity: 80.462 cm^3
• Polarizability: 30.774752 Å^3
• Polar Surface Area: 175.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 155-157°C

Safety Information

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

DETAILS

Toronto Research Chemicals - F102252

Labelled Famotidine. Histamine H2-receptor antagonist. Antiulcerative.

REFERENCES

• Miwa, M., et al.: J. Clin. Pharmacol. Ther. Toxicol., 22, 214 (1982)
• Takabatke, T., et al.: Eur. J. Clin. Pharmacol., 28, 327 (1982)
• Takeda, M., et al.: Arzneim.-Forsch., 32, 734 (1982)