ethyl 2-bromo-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 66789
• Molecular Formular: C10H8BrNO2S
• Molecular Mass: 286.14502
• Monoisotopic Mass: 284.9459115
• SMILES: s1c(nc2c1cc(cc2)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C10H8BrNO2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3
• InChIKey: JQZQKEZCRZNJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-1,3-benzothiazole-6-carboxylate
• Synonyms: Ethyl 2-bromo-6-benzothiazolecarboxylate

Database IDs

• CAS Number: 99073-88-8
• MDL Number: MFCD08669850
• PubChem SID: 162032525
• PubChem CID: 12067225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5378232
• LogD (pH = 7.4): 3.5378237
• Log P: 3.537824
• Molar Refractivity: 61.5274 cm^3
• Polarizability: 24.826595 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%