5-(bromomethyl)-4-methyl-2-phenyl-1,3-thiazole

• ChemBase ID: 53872
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: c1cccc(c1)c1sc(c(n1)C)CBr
• Canonical SMILES: BrCc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H10BrNS/c1-8-10(7-12)14-11(13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: JIYKQPNREFZLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-4-methyl-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-(bromomethyl)-4-methyl-2-phenyl-1,3-thiazole
• Synonyms: 5-(bromomethyl)-4-methyl-2-phenyl-1,3-thiazole; 5-Bromomethyl-4-methyl-2-phenyl-thiazole

Database IDs

• CAS Number: 181424-15-7
• MDL Number: MFCD04974048
• PubChem SID: 162058635
• PubChem CID: 2795493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6931586
• LogD (pH = 7.4): 3.6933534
• Log P: 3.6933558
• Molar Refractivity: 73.594 cm^3
• Polarizability: 24.611471 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; TECH