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

• ChemBase ID: 44707
• Molecular Formular: C9H8Br2N2S
• Molecular Mass: 336.04622
• Monoisotopic Mass: 333.87749327
• SMILES: s1c(c(nc1N)c1ccccc1)Br.Br
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)Br.Br
• InChI: InChI=1S/C9H7BrN2S.BrH/c10-8-7(12-9(11)13-8)6-4-2-1-3-5-6;/h1-5H,(H2,11,12);1H
• InChIKey: FMKHSRXOMBJZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-phenyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-bromo-4-phenyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-Bromo-4-phenyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• CAS Number: 113511-22-1
• MDL Number: MFCD09972265
• PubChem SID: 162049470
• PubChem CID: 43811210

CALCULATED PROPERTIES

• Molar Refractivity: 56.987 cm^3
• Polarizability: 22.967474 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.17889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4539206
• LogD (pH = 7.4): 3.4551709
• Log P: 3.4551868

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%