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

• ChemBase ID: 78189
• Molecular Formular: C12H22BNO2
• Molecular Mass: 223.11958
• Monoisotopic Mass: 223.17435935
• SMILES: N1(CCC(=CC1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: CN1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h6H,7-9H2,1-5H3
• InChIKey: SQMVRFXDBRYXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 1,2,3,6-tetrahydro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine; 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-methyl-1,2,3,6-tetrahydropyridine; 4,4,5,5-Tetramethyl-2-[1-methyl-1,2,5,6-tetrahydropyridin-4-yl]-1,3,2-dioxaborolane; 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester; 1-Methyl-1,2,3,6-tetrahydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid, pinacol ester; 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 454482-11-2
• MDL Number: MFCD11506069
• PubChem SID: 162043001
• PubChem CID: 20773371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7884339
• LogD (pH = 7.4): 1.016269
• Log P: 1.8664
• Molar Refractivity: 62.6592 cm^3
• Polarizability: 26.0337 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C; 72-76°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H22BNO2

DETAILS

Sigma Aldrich - 721344

Packaging
1 g in glass bottle
250 mg in glass bottle