4,4,6-trimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane

• ChemBase ID: 77167
• Molecular Formular: C13H19BO2
• Molecular Mass: 218.09976
• Monoisotopic Mass: 218.14781025
• SMILES: B1(c2cccc(c2)C)OC(CC(O1)C)(C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)c1cccc(c1)C
• InChI: InChI=1S/C13H19BO2/c1-10-6-5-7-12(8-10)14-15-11(2)9-13(3,4)16-14/h5-8,11H,9H2,1-4H3
• InChIKey: PYYVQRSUPLUHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-2-(3-methylphenyl)-1,3,2-dioxaborinane
• Synonyms: 3-Tolylboronic acid hexylene glycol cyclic ester

Database IDs

• MDL Number: MFCD08436973
• PubChem SID: 162042041
• PubChem CID: 44118746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3415
• LogD (pH = 7.4): 4.3415
• Log P: 4.3415
• Molar Refractivity: 60.9815 cm^3
• Polarizability: 25.78101 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true