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

• ChemBase ID: 141176
• Molecular Formular: C15H14BNO4
• Molecular Mass: 283.08696
• Monoisotopic Mass: 283.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc2c1cccc2
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H14BNO4/c1-17-9-14(18)20-16(21-15(19)10-17)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3
• InChIKey: ZHHWCMVMTLVGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(naphthalen-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(naphthalen-1-yl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Naphthalene-1-boronic acid MIDA ester; 1-Naphthylboronic acid MIDA ester; 萘-1-硼酸甲基亚氨基二乙酸酯; 1-萘基硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215207
• PubChem SID: 162235411
• PubChem CID: 50896244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1698573
• LogD (pH = 7.4): 3.1772056
• Log P: 3.1773
• Molar Refractivity: 72.2266 cm^3
• Polarizability: 31.335867 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H14BNO4

DETAILS

Sigma Aldrich - 699136

Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates