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

• ChemBase ID: 97413
• Molecular Formular: C16H11Br2F3N2OS
• Molecular Mass: 496.1395496
• Monoisotopic Mass: 493.89109264
• SMILES: n1c(Nc2c(cc(cc2)Br)C(F)(F)F)scc1c1ccccc1O.Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)Nc1scc(n1)c1ccccc1O.Br
• InChI: InChI=1S/C16H10BrF3N2OS.BrH/c17-9-5-6-12(11(7-9)16(18,19)20)21-15-22-13(8-24-15)10-3-1-2-4-14(10)23;/h1-8,23H,(H,21,22);1H
• InChIKey: LDPGGUJINMLHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458095
• PubChem SID: 162084020
• PubChem CID: 44717495

CALCULATED PROPERTIES

• Acid pKa: 9.080507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.1319237
• LogD (pH = 7.4): 6.1234126
• Log P: 6.1323256
• Molar Refractivity: 89.5675 cm^3
• Polarizability: 34.34969 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235-240°C

Safety Information

• Storage Warning: Irritant