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144783-46-0 molecular structure
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1-[4-(morpholin-4-yl)-3-nitrophenyl]ethan-1-one

ChemBase ID: 41946
Molecular Formular: C12H14N2O4
Molecular Mass: 250.25056
Monoisotopic Mass: 250.09535694
SMILES and InChIs

SMILES:
c1(ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C(=O)C
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N1CCOCC1)C(=O)C
InChI:
InChI=1S/C12H14N2O4/c1-9(15)10-2-3-11(12(8-10)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKey:
XVHYVLUSJNHBKN-UHFFFAOYSA-N

Cite this record

CBID:41946 http://www.chembase.cn/molecule-41946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(morpholin-4-yl)-3-nitrophenyl]ethan-1-one
IUPAC Traditional name
1-[4-(morpholin-4-yl)-3-nitrophenyl]ethanone
Synonyms
1-(4-Morpholino-3-nitrophenyl)-1-ethanone
CAS Number
144783-46-0
MDL Number
MFCD00047410
PubChem SID
162046709
PubChem CID
2818647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2818647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.197657  H Acceptors
H Donor LogD (pH = 5.5) 1.360421 
LogD (pH = 7.4) 1.360421  Log P 1.360421 
Molar Refractivity 67.2886 cm3 Polarizability 24.462805 Å3
Polar Surface Area 75.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 83 °C expand Show data source
79-83°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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