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

• ChemBase ID: 44502
• Molecular Formular: C9H7Br2FN2S
• Molecular Mass: 354.0366832
• Monoisotopic Mass: 351.86807145
• SMILES: s1c(c(nc1N)c1ccc(cc1)F)Br.Br
• Canonical SMILES: Fc1ccc(cc1)c1nc(sc1Br)N.Br
• InChI: InChI=1S/C9H6BrFN2S.BrH/c10-8-7(13-9(12)14-8)5-1-3-6(11)4-2-5;/h1-4H,(H2,12,13);1H
• InChIKey: KITZPFDEJQCUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171027-89-6
• MDL Number: MFCD09972237
• PubChem SID: 162049265
• PubChem CID: 43811206

CALCULATED PROPERTIES

• Acid pKa: 16.182009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5966148
• LogD (pH = 7.4): 3.5978727
• Log P: 3.597889
• Molar Refractivity: 57.2034 cm^3
• Polarizability: 22.760975 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%