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

• ChemBase ID: 100728
• Molecular Formular: C15H12BrFN2OS
• Molecular Mass: 367.2359832
• Monoisotopic Mass: 365.98377423
• SMILES: n1c(Nc2cccc(c2)F)scc1c1ccccc1O.Br
• Canonical SMILES: Fc1cccc(c1)Nc1scc(n1)c1ccccc1O.Br
• InChI: InChI=1S/C15H11FN2OS.BrH/c16-10-4-3-5-11(8-10)17-15-18-13(9-20-15)12-6-1-2-7-14(12)19;/h1-9,19H,(H,17,18);1H
• InChIKey: RNSGKZFYEOXQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458146
• PubChem SID: 162087758
• PubChem CID: 44717742

CALCULATED PROPERTIES

• Acid pKa: 9.081806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6280155
• LogD (pH = 7.4): 4.6195397
• Log P: 4.6284266
• Molar Refractivity: 76.1874 cm^3
• Polarizability: 30.032927 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-227°C

Safety Information

• Storage Warning: Irritant