ethyl 5-bromo-2-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 70849
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: s1c(nc(c1Br)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nc(sc1Br)c1ccccc1
• InChI: InChI=1S/C12H10BrNO2S/c1-2-16-12(15)9-10(13)17-11(14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: ONAJVAODOMRERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-bromo-2-phenylthiazole-4-carboxylate

Database IDs

• CAS Number: 914347-21-0
• MDL Number: MFCD08275710
• PubChem SID: 162036557
• PubChem CID: 44558337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1376925
• LogD (pH = 7.4): 4.1376925
• Log P: 4.1376925
• Molar Refractivity: 79.5526 cm^3
• Polarizability: 27.540045 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%