(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)boronic acid

• ChemBase ID: 810349
• Molecular Formular: C11H15BO3
• Molecular Mass: 206.046
• Monoisotopic Mass: 206.11142474
• SMILES: B(O)(O)c1ccc2OC(CCc2c1)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)CCC(O2)(C)C)O
• InChI: InChI=1S/C11H15BO3/c1-11(2)6-5-8-7-9(12(13)14)3-4-10(8)15-11/h3-4,7,13-14H,5-6H2,1-2H3
• InChIKey: OPASKLZYFJAYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)boronic acid
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1-benzopyran-6-ylboronic acid
• Synonyms: 2,2-DIMETHYL-3,4-DIHYDRO-2H-CHROMEN-6-YLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.888492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2562234
• LogD (pH = 7.4): 2.2425964
• Log P: 2.2564
• Molar Refractivity: 54.0343 cm^3
• Polarizability: 22.60834 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%