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

• ChemBase ID: 64417
• Molecular Formular: C5H3Br2NO2S
• Molecular Mass: 300.95582
• Monoisotopic Mass: 298.82512334
• SMILES: c1(c(sc(n1)Br)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1Br)Br
• InChI: InChI=1S/C5H3Br2NO2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3
• InChIKey: JACHFCPPYOVTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dibromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2,5-dibromo-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2,5-dibromothiazole-4-carboxylate

Database IDs

• CAS Number: 914347-25-4
• MDL Number: MFCD08275712
• PubChem SID: 162030156
• PubChem CID: 40787017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8201816
• LogD (pH = 7.4): 2.8201816
• Log P: 2.8201816
• Molar Refractivity: 47.3272 cm^3
• Polarizability: 19.082033 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%