2-{2-[(2-fluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide

• ChemBase ID: 100790
• Molecular Formular: C15H12BrFN2OS
• Molecular Mass: 367.2359832
• Monoisotopic Mass: 365.98377423
• SMILES: n1c(scc1c1c(cccc1)O)Nc1c(cccc1)F.Br
• Canonical SMILES: Fc1ccccc1Nc1scc(n1)c1ccccc1O.Br
• InChI: InChI=1S/C15H11FN2OS.BrH/c16-11-6-2-3-7-12(11)17-15-18-13(9-20-15)10-5-1-4-8-14(10)19;/h1-9,19H,(H,17,18);1H
• InChIKey: DKNRYMPVFVIPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-fluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide
• IUPAC Traditional name: 2-{2-[(2-fluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide
• Synonyms: 2-(2-Fluorophenyl)amino-4-(2-hydroxyphenyl)-1,3-thiazole hydrobromide 97%

Database IDs

• MDL Number: MFCD08458153
• PubChem SID: 162087422
• PubChem CID: 44717741

CALCULATED PROPERTIES

• Acid pKa: 9.073859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6280413
• LogD (pH = 7.4): 4.6193776
• Log P: 4.6284266
• Molar Refractivity: 76.1874 cm^3
• Polarizability: 30.034098 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C

Safety Information

• Storage Warning: Irritant