2-bromo-5-methoxy-1,3-benzothiazole

• ChemBase ID: 287545
• Molecular Formular: C8H6BrNOS
• Molecular Mass: 244.10834
• Monoisotopic Mass: 242.93534682
• SMILES: COc1cc2c(sc(Br)n2)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)Br
• InChI: InChI=1S/C8H6BrNOS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3
• InChIKey: XDYFAYVQPCTFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-5-methoxy-1,3-benzothiazole
• Synonyms: 2-Bromo-5-methoxybenzothiazole

Database IDs

• CAS Number: 214337-39-0
• PubChem SID: 180673076
• PubChem CID: 22040525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.019861
• LogD (pH = 7.4): 3.0198674
• Log P: 3.0198677
• Molar Refractivity: 51.2167 cm^3
• Polarizability: 21.035961 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%