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1462950-92-0 molecular structure
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1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride

ChemBase ID: 294737
Molecular Formular: C12H23BClNO2
Molecular Mass: 259.58052
Monoisotopic Mass: 259.15103706
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(C2=CCN(C)CC2)O1.Cl
Canonical SMILES:
CN1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.Cl
InChI:
InChI=1S/C12H22BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;/h6H,7-9H2,1-5H3;1H
InChIKey:
UFEWYKAQBPBEFV-UHFFFAOYSA-N

Cite this record

CBID:294737 http://www.chembase.cn/molecule-294737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride
IUPAC Traditional name
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine hydrochloride
Synonyms
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride
CAS Number
1462950-92-0
PubChem SID
180680268
PubChem CID
72206660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD265917 Please log in.
Data Source Data ID
PubChem 72206660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7884339  LogD (pH = 7.4) 1.016269 
Log P 1.8664  Molar Refractivity 62.6592 cm3
Polarizability 26.0337 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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