2-(2,4-dihydro-1,3-benzodioxin-6-yl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 78285
• Molecular Formular: C13H17BO4
• Molecular Mass: 248.08268
• Monoisotopic Mass: 248.12198942
• SMILES: B1(c2cc3c(cc2)OCOC3)OCC(C)(CO1)C
• Canonical SMILES: CC1(C)COB(OC1)c1ccc2c(c1)COCO2
• InChI: InChI=1S/C13H17BO4/c1-13(2)7-17-14(18-8-13)11-3-4-12-10(5-11)6-15-9-16-12/h3-5H,6-9H2,1-2H3
• InChIKey: YJUBQYAKLDTEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydro-1,3-benzodioxin-6-yl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(2,4-dihydro-1,3-benzodioxin-6-yl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 6-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-4H-1,3-benzodioxine; 4H-1,3-Benzodioxine-6-boronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104445
• PubChem CID: 51341957

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7578
• LogD (pH = 7.4): 3.7578
• Log P: 3.7578
• Molar Refractivity: 62.0946 cm^3
• Polarizability: 26.476362 Å^3
• Polar Surface Area: 36.92 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon