ethyl 2-(1,3-benzothiazol-2-yl)-2-bromoacetate

• ChemBase ID: 804417
• Molecular Formular: C11H10BrNO2S
• Molecular Mass: 300.1716
• Monoisotopic Mass: 298.96156157
• SMILES: C(C(=O)OCC)(c1sc2c(n1)cccc2)Br
• Canonical SMILES: CCOC(=O)C(c1nc2c(s1)cccc2)Br
• InChI: InChI=1S/C11H10BrNO2S/c1-2-15-11(14)9(12)10-13-7-5-3-4-6-8(7)16-10/h3-6,9H,2H2,1H3
• InChIKey: YZLHRFYSORXSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3-benzothiazol-2-yl)-2-bromoacetate
• IUPAC Traditional name: ethyl 2-(1,3-benzothiazol-2-yl)-2-bromoacetate
• Synonyms: 6-BROMO-2-BENZOTHIAZOLEACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 791614-78-3

CALCULATED PROPERTIES

• Acid pKa: 17.231462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4563625
• LogD (pH = 7.4): 3.4563951
• Log P: 3.4563956
• Molar Refractivity: 64.8039 cm^3
• Polarizability: 26.484919 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%