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

• ChemBase ID: 70745
• Molecular Formular: C9H6BrNO2S
• Molecular Mass: 272.11844
• Monoisotopic Mass: 270.93026144
• SMILES: s1c(nc2c1cc(cc2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C9H6BrNO2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3
• InChIKey: XYBYYJDNPLGJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-bromo-1,3-benzothiazole-6-carboxylate
• Synonyms: Methyl 2-bromobenzo[d]thiazole-6-carboxylate

Database IDs

• CAS Number: 1024583-33-2
• MDL Number: MFCD16660646
• PubChem SID: 162036458
• PubChem CID: 46911877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.181015
• LogD (pH = 7.4): 3.1810157
• Log P: 3.1810157
• Molar Refractivity: 56.7788 cm^3
• Polarizability: 23.012535 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: 95+%