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856437-22-4 molecular structure
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1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 16627
Molecular Formular: C9H16N2O3
Molecular Mass: 200.23494
Monoisotopic Mass: 200.11609238
SMILES and InChIs

SMILES:
N1(CC(CC1=O)C(=O)O)CCN(C)C
Canonical SMILES:
CN(CCN1CC(CC1=O)C(=O)O)C
InChI:
InChI=1S/C9H16N2O3/c1-10(2)3-4-11-6-7(9(13)14)5-8(11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey:
YLZBIUIUXVYRRQ-UHFFFAOYSA-N

Cite this record

CBID:16627 http://www.chembase.cn/molecule-16627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2-Dimethylamino-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-[2-(Dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
1-[2-(Dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CAS Number
856437-22-4
MDL Number
MFCD06589779
PubChem SID
160979934
PubChem CID
654521

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1921935  H Acceptors
H Donor LogD (pH = 5.5) -3.6949632 
LogD (pH = 7.4) -3.7075522  Log P -3.6840577 
Molar Refractivity 51.2596 cm3 Polarizability 19.891874 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162 - 164°C expand Show data source
Partition Coefficient
-1.323 expand Show data source
Hydrophobicity(logP)
-1.849 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00452 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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