(2,1,3-benzothiadiazol-4-yl)boronic acid

• ChemBase ID: 812447
• Molecular Formular: C6H5BN2O2S
• Molecular Mass: 179.9921
• Monoisotopic Mass: 180.01647881
• SMILES: B(O)(O)c1c2c(nsn2)ccc1
• Canonical SMILES: OB(c1cccc2c1nsn2)O
• InChI: InChI=1S/C6H5BN2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3,10-11H
• InChIKey: RVXHEMODAHHASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-4-yl)boronic acid
• IUPAC Traditional name: 2,1,3-benzothiadiazol-4-ylboronic acid
• Synonyms: 2,1,3-BENZOTHIADIAZOL-4-YLBORONIC ACID

Database IDs

• CAS Number: 499769-94-7

CALCULATED PROPERTIES

• Acid pKa: 8.129531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7133875
• LogD (pH = 7.4): 1.6405072
• Log P: 1.7144
• Molar Refractivity: 41.0859 cm^3
• Polarizability: 18.01985 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%