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2761-13-9 molecular structure
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1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 58701
Molecular Formular: C12H16N2O6
Molecular Mass: 284.26524
Monoisotopic Mass: 284.10083624
SMILES and InChIs

SMILES:
C1(CN(C(=O)C1)CCN1C(=O)CC(C1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)CCN1CC(CC1=O)C(=O)O
InChI:
InChI=1S/C12H16N2O6/c15-9-3-7(11(17)18)5-13(9)1-2-14-6-8(12(19)20)4-10(14)16/h7-8H,1-6H2,(H,17,18)(H,19,20)
InChIKey:
OGLQPNPPUWVJFV-UHFFFAOYSA-N

Cite this record

CBID:58701 http://www.chembase.cn/molecule-58701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-[2-(4-carboxy-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1,1'-Ethane-1,2-diylbis(5-oxopyrrolidine-3-carboxylic acid)
1,1′-Ethylenebis(5-oxo-3-pyrrolidinecarboxylic acid)
1,1′-亚乙基双(5-氧代-3-吡咯烷甲酸)
CAS Number
2761-13-9
EC Number
220-427-8
MDL Number
MFCD00003202
PubChem SID
162063464
PubChem CID
102876

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8245535  H Acceptors
H Donor LogD (pH = 5.5) -4.9047937 
LogD (pH = 7.4) -8.291457  Log P -2.1260874 
Molar Refractivity 64.512 cm3 Polarizability 25.11997 Å3
Polar Surface Area 115.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
247 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Description
Diastereomers expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O6 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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