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

• ChemBase ID: 168867
• Molecular Formular: C9H14N4O2S2
• Molecular Mass: 274.36306
• Monoisotopic Mass: 274.05581771
• SMILES: s1cc(nc1N=C(N)N)CSCCC(=O)OC
• Canonical SMILES: COC(=O)CCSCc1csc(n1)N=C(N)N
• InChI: InChI=1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)
• InChIKey: LNBNICMKLBBRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76824-14-1
• PubChem SID: 162262999
• PubChem CID: 12790764

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1081518
• LogD (pH = 7.4): -0.5265026
• Log P: 0.42402443
• Molar Refractivity: 69.4881 cm^3
• Polarizability: 26.095016 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

Safety Information

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

DETAILS

Toronto Research Chemicals - F102290

Famotidine impurity.

REFERENCES

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