Home > Compound List > Compound details
1313738-80-5 molecular structure
click picture or here to close

1-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

ChemBase ID: 63173
Molecular Formular: C18H26BNO2
Molecular Mass: 299.21554
Monoisotopic Mass: 299.20565948
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

Cite this record

CBID:63173 http://www.chembase.cn/molecule-63173.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
IUPAC Traditional name
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-2H-pyridine
Synonyms
1-Benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CAS Number
1313738-80-5
MDL Number
MFCD11840350
PubChem SID
162028912
PubChem CID
49759215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068487 external link Add to cart Please log in.
Data Source Data ID
PubChem 49759215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.67907196  LogD (pH = 7.4) 2.4844205 
Log P 3.643  Molar Refractivity 87.2718 cm3
Polarizability 35.653923 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle