(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)boronic acid

• ChemBase ID: 810333
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(O)(O)c1c2c(OCCCO2)ccc1
• Canonical SMILES: OB(c1cccc2c1OCCCO2)O
• InChI: InChI=1S/C9H11BO4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4,11-12H,2,5-6H2
• InChIKey: BTDVUENZZYXXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-6-yl)boronic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-6-ylboronic acid
• Synonyms: 3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-6-YLBORANEDIOL

CALCULATED PROPERTIES

• Acid pKa: 8.330768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0080627
• LogD (pH = 7.4): 0.96077836
• Log P: 1.0087
• Molar Refractivity: 46.4263 cm^3
• Polarizability: 19.705519 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%