2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

• ChemBase ID: 144208
• Molecular Formular: C16H20BNO2
• Molecular Mass: 269.1465
• Monoisotopic Mass: 269.15870929
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)ccc(n2)C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO2/c1-11-6-7-12-10-13(8-9-14(12)18-11)17-19-15(2,3)16(4,5)20-17/h6-10H,1-5H3
• InChIKey: MYFCHWHWPZSMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• IUPAC Traditional name: 2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• Synonyms: 2-Methylquinoline-6-boronic acid pinacol ester

Database IDs

• CAS Number: 1022090-86-3
• MDL Number: MFCD13182085
• PubChem SID: 162238425
• PubChem CID: 58422990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1029997
• LogD (pH = 7.4): 4.159627
• Log P: 4.1604
• Molar Refractivity: 74.2259 cm^3
• Polarizability: 32.43215 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-89 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H20BNO2

DETAILS

Sigma Aldrich - 728853

Packaging
1, 5 g in glass bottle