2-{2-[(2,6-difluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide

• ChemBase ID: 100629
• Molecular Formular: C15H11BrF2N2OS
• Molecular Mass: 385.2264464
• Monoisotopic Mass: 383.97435242
• SMILES: n1c(Nc2c(cccc2F)F)scc1c1ccccc1O.Br
• Canonical SMILES: Oc1ccccc1c1csc(n1)Nc1c(F)cccc1F.Br
• InChI: InChI=1S/C15H10F2N2OS.BrH/c16-10-5-3-6-11(17)14(10)19-15-18-12(8-21-15)9-4-1-2-7-13(9)20;/h1-8,20H,(H,18,19);1H
• InChIKey: JBPFRDFOHQMKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-difluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide
• IUPAC Traditional name: 2-{2-[(2,6-difluorophenyl)amino]-1,3-thiazol-4-yl}phenol hydrobromide
• Synonyms: 2-(2,6-Difluorophenyl)amino-4-(2-hydroxyphenyl)-1,3-thiazole hydrobromide 97%

Database IDs

• MDL Number: MFCD08458135
• PubChem SID: 162086983
• PubChem CID: 44717749

CALCULATED PROPERTIES

• Acid pKa: 8.335995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7702665
• LogD (pH = 7.4): 4.7238717
• Log P: 4.7711287
• Molar Refractivity: 76.4038 cm^3
• Polarizability: 29.732529 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >240°C

Safety Information

• Storage Warning: Irritant