4-bromo-1,3-thiazol-2-amine

• ChemBase ID: 67025
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: s1c(nc(c1)Br)N
• Canonical SMILES: Brc1csc(n1)N
• InChI: InChI=1S/C3H3BrN2S/c4-2-1-7-3(5)6-2/h1H,(H2,5,6)
• InChIKey: QJPQUNWGOHADOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-bromo-1,3-thiazol-2-amine
• Synonyms: NSC 227856; 4-Bromo-2-thiazolamine; 2-Amino-4-bromothiazole; 4-Bromo-thiazol-2-ylamine

Database IDs

• CAS Number: 502145-18-8
• MDL Number: MFCD06804547
• PubChem SID: 162032761
• PubChem CID: 428024

CALCULATED PROPERTIES

• Acid pKa: 16.326391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4602083
• LogD (pH = 7.4): 1.4616193
• Log P: 1.4616373
• Molar Refractivity: 33.9051 cm^3
• Polarizability: 12.418537 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%

DETAILS

Toronto Research Chemicals - B688190

4-Bromo-2-thiazolamine is used in the preparation of coumarin derivatives with antimicrobial properties.

REFERENCES

• Govori, S. et al.: Am. J. Biochem. Biotechnol., 6, 275 (2010)