5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 44489
• Molecular Formular: C9H7Br3N2S
• Molecular Mass: 414.94228
• Monoisotopic Mass: 411.78800523
• SMILES: s1c(c(nc1N)c1ccc(cc1)Br)Br.Br
• Canonical SMILES: Brc1ccc(cc1)c1nc(sc1Br)N.Br
• InChI: InChI=1S/C9H6Br2N2S.BrH/c10-6-3-1-5(2-4-6)7-8(11)14-9(12)13-7;/h1-4H,(H2,12,13);1H
• InChIKey: FSEXXHKOTKYSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-Bromo-4-(4-bromophenyl)-1,3-thiazol-2-aminehydrobromide; 2-Amino-5-bromo-4-(4-bromophenyl)-1,3-thiazole hydrobromide; 5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD09865014
• PubChem SID: 162049252
• PubChem CID: 43811205

CALCULATED PROPERTIES

• Acid pKa: 16.178425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2226744
• LogD (pH = 7.4): 4.2239237
• Log P: 4.2239394
• Molar Refractivity: 64.6098 cm^3
• Polarizability: 25.947506 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%