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25021-08-3 molecular structure
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2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

ChemBase ID: 172481
Molecular Formular: C6H5NO4
Molecular Mass: 155.1082
Monoisotopic Mass: 155.02185765
SMILES and InChIs

SMILES:
C1(=O)C=CC(=O)N1CC(=O)O
Canonical SMILES:
OC(=O)CN1C(=O)C=CC1=O
InChI:
InChI=1S/C6H5NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-2H,3H2,(H,10,11)
InChIKey:
GBKPNGVKZQBPCZ-UHFFFAOYSA-N

Cite this record

CBID:172481 http://www.chembase.cn/molecule-172481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
IUPAC Traditional name
N-maleoylglycine
Synonyms
2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic Acid
N-(Carboxymethyl)maleimide
N-Maleimidoglycine
N-Maleoylglycine
NSC 266055
Maleimidoacetic Acid
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
2-Maleimido acetic acid 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CAS Number
25021-08-3
MDL Number
MFCD00457254
PubChem SID
164228391
PubChem CID
319935

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3415997  H Acceptors
H Donor LogD (pH = 5.5) -3.077551 
LogD (pH = 7.4) -4.3511953  Log P -0.93424356 
Molar Refractivity 34.3327 cm3 Polarizability 12.835224 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
113-118°C expand Show data source
Hydrophobicity(logP)
-0.609 expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Brownlee, J., et al.: Bioorg. Chem., 34, 424 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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