5-phenyl-1,3-thiazole-2,4-diamine hydrobromide

• ChemBase ID: 106935
• Molecular Formular: C9H10BrN3S
• Molecular Mass: 272.1648
• Monoisotopic Mass: 270.97788034
• SMILES: Br.Nc1nc(N)c(s1)c1ccccc1
• Canonical SMILES: Nc1nc(c(s1)c1ccccc1)N.Br
• InChI: InChI=1S/C9H9N3S.BrH/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6;/h1-5H,10H2,(H2,11,12);1H
• InChIKey: JFSDUFWHNHMSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-thiazole-2,4-diamine hydrobromide
• IUPAC Traditional name: amiphenazole hydrobromide
• Synonyms: 2,4-DIAMINO-5-PHENYLTHIAZOLE HBr; 5-Phenyl-2,4-thiazolediamine Hydrobromide; Amiphenazole Hydrobromide; Diamino-5-phenylthiazole Hydrobromide

Database IDs

• CAS Number: 6020-54-8; 942-31-4
• PubChem SID: 162094843
• PubChem CID: 145824

CALCULATED PROPERTIES

• Acid pKa: 17.10975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7937844
• LogD (pH = 7.4): 1.8953536
• Log P: 1.8968257
• Molar Refractivity: 55.3743 cm^3
• Polarizability: 21.29965 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201947

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - D416590

Diamino-5-phenylthiazole Hydrobromide is an phenylthiazole derivative used in the preparation of antiallergic and antiinflammatory agents.

REFERENCES

• Ban, M. et al.: Bioorg. Med. Chem., 6, 1069 (1998)