(1,3-benzothiazol-6-yl)boronic acid

• ChemBase ID: 288237
• Molecular Formular: C7H6BNO2S
• Molecular Mass: 179.00404
• Monoisotopic Mass: 179.02122984
• SMILES: OB(c1ccc2ncsc2c1)O
• Canonical SMILES: OB(c1ccc2c(c1)scn2)O
• InChI: InChI=1S/C7H6BNO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4,10-11H
• InChIKey: HGXFPSLIIZOVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-6-yl)boronic acid
• IUPAC Traditional name: 1,3-benzothiazol-6-ylboronic acid
• Synonyms: Benzo[d]thiazol-6-ylboronic acid; 1,3-BENZOTHIAZOL-6-YLBORONIC ACID

Database IDs

• CAS Number: 499769-91-4
• MDL Number: MFCD05664651
• PubChem SID: 180673768
• PubChem CID: 4683196

CALCULATED PROPERTIES

• Acid pKa: 8.62643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4652089
• LogD (pH = 7.4): 1.4406836
• Log P: 1.4656
• Molar Refractivity: 41.6742 cm^3
• Polarizability: 18.832842 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%