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

• ChemBase ID: 136653
• Molecular Formular: C15H15BN2O4
• Molecular Mass: 298.1016
• Monoisotopic Mass: 298.11248737
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc2c(c1)ccc(n2)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C15H15BN2O4/c1-10-3-4-11-7-12(5-6-13(11)17-10)16-21-14(19)8-18(2)9-15(20)22-16/h3-7H,8-9H2,1-2H3
• InChIKey: XDZZRHJGLBVWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162230923
• PubChem CID: 71309963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3750026
• LogD (pH = 7.4): 2.434298
• Log P: 2.4351
• Molar Refractivity: 74.2892 cm^3
• Polarizability: 32.204807 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-213 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H15BN2O4

DETAILS

Sigma Aldrich - 748706

包装
1, 5 g in glass bottle