3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 168866
• Molecular Formular: C8H12N4O2S2
• Molecular Mass: 260.33648
• Monoisotopic Mass: 260.04016764
• SMILES: s1cc(nc1N=C(N)N)CSCCC(=O)O
• Canonical SMILES: OC(=O)CCSCc1csc(n1)N=C(N)N
• InChI: InChI=1S/C8H12N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4H,1-3H2,(H,13,14)(H4,9,10,11,12)
• InChIKey: JEGZXDCDUSGFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanoic acid
• Synonyms: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]propanoic Acid; 3-[[[2-[(Diaminomethylene)amino]thiazol-4-yl]methyl]thio]propanoic acid; Famotidine Acid Impurity

Database IDs

• CAS Number: 107880-74-0
• PubChem SID: 162262998
• PubChem CID: 13852966

CALCULATED PROPERTIES

• Acid pKa: 3.388967
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.50418603
• LogD (pH = 7.4): -0.5392848
• Log P: -0.5033766
• Molar Refractivity: 64.719 cm^3
• Polarizability: 24.03741 Å^3
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 246-248°C

Safety Information

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

DETAILS

Toronto Research Chemicals - F102280

Famotidine impurity.

REFERENCES

• Junnarkar, G., et al.: Pharm. Res., 12, 599 (1995)
• Singh, S., et al.: J. Pharm. Sci., 91, 253 (1995)