4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 18666
• Molecular Formular: C10H10BrFN2OS
• Molecular Mass: 305.1666032
• Monoisotopic Mass: 303.96812417
• SMILES: c1(nc(sc1)N)c1ccc(c(c1)F)OC.Br
• Canonical SMILES: COc1ccc(cc1F)c1csc(n1)N.Br
• InChI: InChI=1S/C10H9FN2OS.BrH/c1-14-9-3-2-6(4-7(9)11)8-5-15-10(12)13-8;/h2-5H,1H3,(H2,12,13);1H
• InChIKey: GICLAIFEPWGMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(3-Fluoro-4-methoxy-phenyl)-thiazol-2-ylamine hydrobromide

Database IDs

• MDL Number: MFCD06653170
• PubChem SID: 160981973
• PubChem CID: 16495446

CALCULATED PROPERTIES

• Acid pKa: 16.70059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.490122
• LogD (pH = 7.4): 2.5052722
• Log P: 2.505469
• Molar Refractivity: 56.8839 cm^3
• Polarizability: 22.369717 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false