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438229-79-9 molecular structure
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4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

ChemBase ID: 17517
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
N1(C(=O)COc2ccc(cc2)C=O)CCCC1
Canonical SMILES:
O=Cc1ccc(cc1)OCC(=O)N1CCCC1
InChI:
InChI=1S/C13H15NO3/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14/h3-6,9H,1-2,7-8,10H2
InChIKey:
FPZGFXMEYUZEGG-UHFFFAOYSA-N

Cite this record

CBID:17517 http://www.chembase.cn/molecule-17517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
IUPAC Traditional name
4-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
Synonyms
4-(2-Oxo-2-pyrrolidin-1-yl-ethoxy)-benzaldehyde
4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzaldehyde
CAS Number
438229-79-9
MDL Number
MFCD03075290
PubChem SID
160980824
PubChem CID
2167954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2167954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.586693  H Acceptors
H Donor LogD (pH = 5.5) 1.0522672 
LogD (pH = 7.4) 1.0522672  Log P 1.0522672 
Molar Refractivity 64.3464 cm3 Polarizability 24.438248 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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