6-methyl-2-(quinolin-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 144423
• Molecular Formular: C14H13BN2O4
• Molecular Mass: 284.07502
• Monoisotopic Mass: 284.09683731
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc2ccccc2n1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C14H13BN2O4/c1-17-8-13(18)20-15(21-14(19)9-17)12-7-6-10-4-2-3-5-11(10)16-12/h2-7H,8-9H2,1H3
• InChIKey: VTDWOMGSYIDTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(quinolin-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(quinolin-2-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Quinoline boronic acid MIDA ester

Database IDs

• MDL Number: MFCD19704784
• PubChem SID: 162238638
• PubChem CID: 71311083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.958934
• LogD (pH = 7.4): 2.9630473
• Log P: 2.9631
• Molar Refractivity: 70.0112 cm^3
• Polarizability: 30.449457 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-233 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90% (excluding dimethylsulfoxide (DMSO))
• Empirical Formula (Hill Notation): C14H13BN2O4

DETAILS

Sigma Aldrich - 738514

General description
May contain up to 10% dimethylsulfoxide (DMSO)
Packaging
1, 5 g in glass bottle