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1053657-03-6 molecular structure
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tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate

ChemBase ID: 64884
Molecular Formular: C14H19ClFN3O2
Molecular Mass: 315.7709632
Monoisotopic Mass: 315.11498276
SMILES and InChIs

SMILES:
c1(ncc(c(n1)C1CCN(CC1)C(=O)OC(C)(C)C)F)Cl
Canonical SMILES:
O=C(N1CCC(CC1)c1nc(Cl)ncc1F)OC(C)(C)C
InChI:
InChI=1S/C14H19ClFN3O2/c1-14(2,3)21-13(20)19-6-4-9(5-7-19)11-10(16)8-17-12(15)18-11/h8-9H,4-7H2,1-3H3
InChIKey:
NPCNFHIQKNJCDS-UHFFFAOYSA-N

Cite this record

CBID:64884 http://www.chembase.cn/molecule-64884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
Synonyms
tert-Butyl-4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
CAS Number
1053657-03-6
MDL Number
MFCD11109481
PubChem SID
162030623
PubChem CID
52911128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52911128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.619129  LogD (pH = 7.4) 2.619129 
Log P 2.619129  Molar Refractivity 78.4555 cm3
Polarizability 29.917185 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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