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5724-76-5 molecular structure
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3-(2,5-dioxopyrrolidin-1-yl)propanoic acid

ChemBase ID: 17006
Molecular Formular: C7H9NO4
Molecular Mass: 171.15066
Monoisotopic Mass: 171.05315777
SMILES and InChIs

SMILES:
N1(C(=O)CCC1=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCN1C(=O)CCC1=O
InChI:
InChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-4H2,(H,11,12)
InChIKey:
DPISPNNORVOBQY-UHFFFAOYSA-N

Cite this record

CBID:17006 http://www.chembase.cn/molecule-17006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
IUPAC Traditional name
3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
Synonyms
3-(2,5-Dioxo-pyrrolidin-1-yl)-propionic acid
3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CAS Number
5724-76-5
MDL Number
MFCD00033654
PubChem SID
160980313
PubChem CID
245861

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9842136  H Acceptors
H Donor LogD (pH = 5.5) -2.5794432 
LogD (pH = 7.4) -4.222854  Log P -1.0547994 
Molar Refractivity 37.9621 cm3 Polarizability 14.890508 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131 - 133°C expand Show data source
Partition Coefficient
-1.118 expand Show data source
Hydrophobicity(logP)
-0.932 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
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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