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

• ChemBase ID: 293152
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: Brc1nc(c2ncccc2)cs1
• Canonical SMILES: Brc1scc(n1)c1ccccn1
• InChI: InChI=1S/C8H5BrN2S/c9-8-11-7(5-12-8)6-3-1-2-4-10-6/h1-5H
• InChIKey: VRJPUEYEMIISBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-1,3-thiazol-4-yl)pyridine
• IUPAC Traditional name: 2-(2-bromo-1,3-thiazol-4-yl)pyridine
• Synonyms: 2-Bromo-4-(pyridin-2-yl)thiazole

Database IDs

• CAS Number: 886370-89-4
• PubChem SID: 180678683
• PubChem CID: 46840047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8973405
• LogD (pH = 7.4): 2.8973591
• Log P: 2.8973594
• Molar Refractivity: 51.1265 cm^3
• Polarizability: 21.03213 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%