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300804-00-6 molecular structure
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ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate

ChemBase ID: 40696
Molecular Formular: C13H17N3O4
Molecular Mass: 279.29178
Monoisotopic Mass: 279.12190604
SMILES and InChIs

SMILES:
c1(cnc(cc1)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
InChI:
InChI=1S/C13H17N3O4/c1-2-20-13(17)10-5-7-15(8-6-10)12-4-3-11(9-14-12)16(18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKey:
MRIZUWLPEUPULM-UHFFFAOYSA-N

Cite this record

CBID:40696 http://www.chembase.cn/molecule-40696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate
Ethyl 1-(5-nitro-2-pyridinyl)-4-piperidinecarboxylate
CAS Number
300804-00-6
MDL Number
MFCD01308911
PubChem SID
162045459
PubChem CID
2747293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2747293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9736719  LogD (pH = 7.4) 1.9738691 
Log P 1.9738716  Molar Refractivity 73.8675 cm3
Polarizability 27.288506 Å3 Polar Surface Area 88.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 70 °C expand Show data source
67-70°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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