3-(2-bromo-5-methyl-1,3-thiazol-4-yl)pyridine

• ChemBase ID: 807543
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1cc(ccc1)c1nc(sc1C)Br
• Canonical SMILES: Brc1sc(c(n1)c1cccnc1)C
• InChI: InChI=1S/C9H7BrN2S/c1-6-8(12-9(10)13-6)7-3-2-4-11-5-7/h2-5H,1H3
• InChIKey: DSIVSFQLHJQNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-5-methyl-1,3-thiazol-4-yl)pyridine
• IUPAC Traditional name: 3-(2-bromo-5-methyl-1,3-thiazol-4-yl)pyridine
• Synonyms: 3-(2-BROMO-5-METHYL-THIAZOL-4-YL)-PYRIDINE

Database IDs

• CAS Number: 886370-98-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1375518
• LogD (pH = 7.4): 3.1571133
• Log P: 3.1573699
• Molar Refractivity: 56.5548 cm^3
• Polarizability: 22.769836 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%