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

• ChemBase ID: 70930
• Molecular Formular: C19H26BNO4
• Molecular Mass: 343.22504
• Monoisotopic Mass: 343.19548872
• SMILES: C1C=C(CCN1C(=O)OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
• InChIKey: QDSFHRPYZPQWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286961-15-7
• MDL Number: MFCD11521562
• PubChem SID: 162036638
• PubChem CID: 11290836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5717
• LogD (pH = 7.4): 3.5717
• Log P: 3.5717
• Molar Refractivity: 93.1666 cm^3
• Polarizability: 37.834167 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%