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325486-45-1 molecular structure
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tert-butyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

ChemBase ID: 65386
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
C1=CN(CCC1=O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(=O)C=C1)OC(C)(C)C
InChI:
InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey:
HUBLTIMZFCYNES-UHFFFAOYSA-N

Cite this record

CBID:65386 http://www.chembase.cn/molecule-65386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
Synonyms
4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CAS Number
325486-45-1
MDL Number
MFCD08437478
PubChem SID
162031125
PubChem CID
22495568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 22495568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.005703  H Acceptors
H Donor LogD (pH = 5.5) 1.2890947 
LogD (pH = 7.4) 1.2890947  Log P 1.2890947 
Molar Refractivity 52.3877 cm3 Polarizability 20.185072 Å3
Polar Surface Area 46.61 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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