5-bromo-2-methyl-4-phenyl-1,3-thiazole

• ChemBase ID: 87989
• Molecular Formular: C10H8BrNS
• Molecular Mass: 254.14622
• Monoisotopic Mass: 252.95608226
• SMILES: n1c(sc(c1c1ccccc1)Br)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C10H8BrNS/c1-7-12-9(10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: YBIVQJKFCJWQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-methyl-4-phenyl-1,3-thiazole
• Synonyms: 5-bromo-2-methyl-4-phenyl-1,3-thiazole; 5-Bromo-2-methyl-4-phenyl-1,3-thiazole 97%

Database IDs

• CAS Number: 78502-81-5
• MDL Number: MFCD02102880
• PubChem SID: 162075029
• PubChem CID: 3613557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.722886
• LogD (pH = 7.4): 3.722927
• Log P: 3.7229276
• Molar Refractivity: 57.254 cm^3
• Polarizability: 23.56122 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Light Sensitive

Product Information

• Purity: 97%