(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid

• ChemBase ID: 810348
• Molecular Formular: C14H21BO2
• Molecular Mass: 232.12634
• Monoisotopic Mass: 232.16346031
• SMILES: B(O)(O)c1ccc2c(C(CCC2(C)C)(C)C)c1
• Canonical SMILES: OB(c1ccc2c(c1)C(C)(C)CCC2(C)C)O
• InChI: InChI=1S/C14H21BO2/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13/h5-6,9,16-17H,7-8H2,1-4H3
• InChIKey: NXBNRLONOXGRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-ylboronic acid
• Synonyms: 5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.834759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3900003
• LogD (pH = 7.4): 4.3746104
• Log P: 4.3902
• Molar Refractivity: 66.1331 cm^3
• Polarizability: 27.393135 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%