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

• ChemBase ID: 63172
• Molecular Formular: C18H26BNO2
• Molecular Mass: 299.21554
• Monoisotopic Mass: 299.20565948
• SMILES: c1ccccc1CN1CCC(=CC1)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-12-20(13-11-16)14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
• InChIKey: SBZWAVVCJBBNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 1048976-83-5
• MDL Number: MFCD11501654
• PubChem SID: 162028911
• PubChem CID: 49759214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90599614
• LogD (pH = 7.4): 2.7154706
• Log P: 3.643
• Molar Refractivity: 87.2718 cm^3
• Polarizability: 35.653923 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%