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

• ChemBase ID: 288812
• Molecular Formular: C3H4Br2N2S
• Molecular Mass: 259.95026
• Monoisotopic Mass: 257.84619314
• SMILES: Nc1csc(Br)n1.Br
• Canonical SMILES: Nc1csc(n1)Br.Br
• InChI: InChI=1S/C3H3BrN2S.BrH/c4-3-6-2(5)1-7-3;/h1H,5H2;1H
• InChIKey: MRDKFGRRIBRLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazol-4-amine hydrobromide
• IUPAC Traditional name: 2-bromo-1,3-thiazol-4-amine hydrobromide
• Synonyms: 2-Bromothiazol-4-amine hydrobromide; 2-Bromo-4-Aminothiazole, hydrobromide

Database IDs

• CAS Number: 41731-35-5
• PubChem SID: 180674343
• PubChem CID: 20294041

CALCULATED PROPERTIES

• Acid pKa: 19.48722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4616287
• LogD (pH = 7.4): 1.4616371
• Log P: 1.4616373
• Molar Refractivity: 33.9051 cm^3
• Polarizability: 12.438715 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%