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

• ChemBase ID: 807545
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: n1ccc(cc1)c1nc(sc1C)Br
• Canonical SMILES: Brc1sc(c(n1)c1ccncc1)C
• InChI: InChI=1S/C9H7BrN2S/c1-6-8(12-9(10)13-6)7-2-4-11-5-3-7/h2-5H,1H3
• InChIKey: JTSUZYAXTQGHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886371-04-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.14655
• LogD (pH = 7.4): 3.1572316
• Log P: 3.1573699
• Molar Refractivity: 56.5548 cm^3
• Polarizability: 22.767006 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%