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1-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
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ChemBase ID:
63173
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Molecular Formular:
C18H26BNO2
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Molecular Mass:
299.21554
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Monoisotopic Mass:
299.20565948
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SMILES and InChIs
SMILES:
CC1(C)OB(C2=CCCN(C2)Cc2ccccc2)OC1(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)C1=CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C18H26BNO2/c1-17(2)18(3,4)22-19(21-17)16-11-8-12-20(14-16)13-15-9-6-5-7-10-15/h5-7,9-11H,8,12-14H2,1-4H3
InChIKey:
UGTKSTXDPAFDOM-UHFFFAOYSA-N
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Cite this record
CBID:63173 http://www.chembase.cn/molecule-63173.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
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IUPAC Traditional name
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1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-2H-pyridine
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Synonyms
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1-Benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.67907196
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LogD (pH = 7.4)
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2.4844205
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Log P
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3.643
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Molar Refractivity
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87.2718 cm3
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Polarizability
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35.653923 Å3
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Polar Surface Area
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21.7 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent