(2,1,3-benzoxadiazol-5-yl)boronic acid

• ChemBase ID: 287073
• Molecular Formular: C6H5BN2O3
• Molecular Mass: 163.9265
• Monoisotopic Mass: 164.03932243
• SMILES: OB(c1cc2nonc2cc1)O
• Canonical SMILES: OB(c1ccc2c(c1)non2)O
• InChI: InChI=1S/C6H5BN2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3,10-11H
• InChIKey: CHYMBQMSEFLESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-yl)boronic acid
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-ylboronic acid
• Synonyms: Benzo[c][1,2,5]oxadiazol-5-ylboronic acid

Database IDs

• CAS Number: 426268-09-9
• MDL Number: MFCD07186239
• PubChem SID: 180672604
• PubChem CID: 4672597

CALCULATED PROPERTIES

• Acid pKa: 8.553233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.265218
• LogD (pH = 7.4): 1.2362614
• Log P: 1.2656
• Molar Refractivity: 36.6803 cm^3
• Polarizability: 16.19872 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%