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1001754-82-0 molecular structure
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tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate

ChemBase ID: 64889
Molecular Formular: C14H20ClN3O2
Molecular Mass: 297.7805
Monoisotopic Mass: 297.12440458
SMILES and InChIs

SMILES:
c1(nccc(n1)C1CCN(CC1)C(=O)OC(C)(C)C)Cl
Canonical SMILES:
O=C(N1CCC(CC1)c1ccnc(n1)Cl)OC(C)(C)C
InChI:
InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-5-10(6-9-18)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3
InChIKey:
QLZAPBRELYGZIY-UHFFFAOYSA-N

Cite this record

CBID:64889 http://www.chembase.cn/molecule-64889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CAS Number
1001754-82-0
MDL Number
MFCD10001439
PubChem SID
162030628
PubChem CID
46839930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46839930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4764268  LogD (pH = 7.4) 2.4764268 
Log P 2.4764268  Molar Refractivity 78.2391 cm3
Polarizability 30.167515 Å3 Polar Surface Area 55.32 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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