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139549-71-6 molecular structure
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2,5-dioxopyrrolidin-1-yl 3-oxobutanoate

ChemBase ID: 148382
Molecular Formular: C8H9NO5
Molecular Mass: 199.16076
Monoisotopic Mass: 199.04807239
SMILES and InChIs

SMILES:
CC(=O)CC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
CC(=O)CC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C8H9NO5/c1-5(10)4-8(13)14-9-6(11)2-3-7(9)12/h2-4H2,1H3
InChIKey:
VOIVNIGJPPFYCC-UHFFFAOYSA-N

Cite this record

CBID:148382 http://www.chembase.cn/molecule-148382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 3-oxobutanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 3-oxobutanoate
Synonyms
N-Hydroxysuccinimidyl acetoacetate
N-羟基琥珀酰亚胺乙酰乙酸酯
CAS Number
139549-71-6
MDL Number
MFCD00013444
PubChem SID
24859468
162242558
PubChem CID
5123089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
324795 external link Add to cart Please log in.
Data Source Data ID
PubChem 5123089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.023894  H Acceptors
H Donor LogD (pH = 5.5) -0.3987029 
LogD (pH = 7.4) -0.40877044  Log P -0.63190633 
Molar Refractivity 43.0927 cm3 Polarizability 17.10399 Å3
Polar Surface Area 80.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-124 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 324795 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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