1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 290823
• Molecular Formular: C13H22BNO3
• Molecular Mass: 251.12968
• Monoisotopic Mass: 251.16927397
• SMILES: CC(=O)N1CCC(=CC1)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H22BNO3/c1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14/h6H,7-9H2,1-5H3
• InChIKey: RENBVEOCTVQABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone

Database IDs

• CAS Number: 1227068-67-8
• PubChem SID: 180676354
• PubChem CID: 56737678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1697999
• LogD (pH = 7.4): 1.1698
• Log P: 1.1698
• Molar Refractivity: 66.9304 cm^3
• Polarizability: 27.553501 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%