4-(2-bromo-1,3-thiazol-4-yl)pyridine

• ChemBase ID: 807544
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: n1ccc(cc1)c1nc(sc1)Br
• Canonical SMILES: Brc1scc(n1)c1ccncc1
• InChI: InChI=1S/C8H5BrN2S/c9-8-11-7(5-12-8)6-1-3-10-4-2-6/h1-5H
• InChIKey: LKUKQIKBQAHEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-1,3-thiazol-4-yl)pyridine
• IUPAC Traditional name: 4-(2-bromo-1,3-thiazol-4-yl)pyridine
• Synonyms: 4-(2-BROMO-THIAZOL-4-YL)-PYRIDINE

Database IDs

• CAS Number: 886371-01-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5018737
• LogD (pH = 7.4): 2.511386
• Log P: 2.511509
• Molar Refractivity: 51.4985 cm^3
• Polarizability: 21.021961 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%