2,2,6,6-tetramethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 143038
• Molecular Formular: C15H28BNO2
• Molecular Mass: 265.19932
• Monoisotopic Mass: 265.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)C1=CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CC1(C)CC(=CC(N1)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H28BNO2/c1-12(2)9-11(10-13(3,4)17-12)16-18-14(5,6)15(7,8)19-16/h9,17H,10H2,1-8H3
• InChIKey: YYVIRFZZNQUTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 2,2,6,6-tetramethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydropyridine
• Synonyms: (2,2,6,6-Tetramethyl-3,6-dihydro-2H-pyridin-4-yl)boronic acid pinacol ester; 2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-4-pyridineboronic acid pinacol ester; (2,2,6,6-四甲基-3,6-二氢-2H-吡啶-4-基)硼酸频哪醇酯; 2,2,6,6-四甲基-1,2,3,6-四氢-4-吡啶硼酸频哪醇酯

Database IDs

• CAS Number: 1257651-11-8
• MDL Number: MFCD11867884
• PubChem SID: 162237262
• PubChem CID: 46738023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0836074
• LogD (pH = 7.4): -0.22587036
• Log P: 2.4876
• Molar Refractivity: 75.4785 cm^3
• Polarizability: 31.56792 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H28BNO2

DETAILS

Sigma Aldrich - 716251

Packaging
1 g in glass bottle
250 mg in glass bottle