5-benzyl-2-bromo-1,3-thiazole

• ChemBase ID: 814167
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: s1c(ncc1Cc1ccccc1)Br
• Canonical SMILES: Brc1ncc(s1)Cc1ccccc1
• InChI: InChI=1S/C10H8BrNS/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: NSWUTFNQGGJUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-bromo-1,3-thiazole
• IUPAC Traditional name: 5-benzyl-2-bromo-1,3-thiazole
• Synonyms: 5-benzyl-2-bromothiazole

Database IDs

• CAS Number: 1196153-11-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9203205
• LogD (pH = 7.4): 3.9203389
• Log P: 3.920339
• Molar Refractivity: 58.5665 cm^3
• Polarizability: 22.341997 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%