ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate

• ChemBase ID: 52784
• Molecular Formular: C6H5Br2NO2S
• Molecular Mass: 314.9824
• Monoisotopic Mass: 312.84077341
• SMILES: c1(c(nc(s1)Br)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1nc(sc1Br)Br
• InChI: InChI=1S/C6H5Br2NO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
• InChIKey: SAEIBOLCDWLABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2,5-dibromothiazole-4-carboxylate; 2,5-Dibromo-4-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 208264-60-2
• MDL Number: MFCD09265487
• PubChem SID: 162057547
• PubChem CID: 16427146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1769896
• LogD (pH = 7.4): 3.1769896
• Log P: 3.1769896
• Molar Refractivity: 52.0758 cm^3
• Polarizability: 20.8308 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.376

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%; 99%