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1239587-68-8 molecular structure
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4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide; trifluoroacetic acid

ChemBase ID: 172484
Molecular Formular: C10H12F3N3O5
Molecular Mass: 311.2145896
Monoisotopic Mass: 311.07290516
SMILES and InChIs

SMILES:
C(CCC(=O)NN)N1C(=O)C=CC1=O.C(F)(F)(F)C(=O)O
Canonical SMILES:
OC(=O)C(F)(F)F.NNC(=O)CCCN1C(=O)C=CC1=O
InChI:
InChI=1S/C8H11N3O3.C2HF3O2/c9-10-6(12)2-1-5-11-7(13)3-4-8(11)14;3-2(4,5)1(6)7/h3-4H,1-2,5,9H2,(H,10,12);(H,6,7)
InChIKey:
NEUTUTFHPISSAL-UHFFFAOYSA-N

Cite this record

CBID:172484 http://www.chembase.cn/molecule-172484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanehydrazide; trifluoroacetic acid
IUPAC Traditional name
4-(2,5-dioxopyrrol-1-yl)butanehydrazide; trifluoroacetic acid
Synonyms
2,5-Dihydro-2,5-dioxo-1H-Pyrrole-1-butanoic Acid Hydrazide 2,2,2-Trifluoroacetate
4-Maleimidobutyric Acid Hydrazide Trifluoroacetate
CAS Number
1239587-68-8
PubChem SID
164228394
PubChem CID
68635864

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M135980 external link Add to cart
PubChem 68635864 external link
Data Source Data ID Price
TRC
M135980 external link Add to cart Please log in.
Data Source Data ID
PubChem 68635864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.53045  H Acceptors
H Donor LogD (pH = 5.5) -1.514541 
LogD (pH = 7.4) -1.5120231  Log P -1.5119879 
Molar Refractivity 50.0934 cm3 Polarizability 18.520737 Å3
Polar Surface Area 92.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M135980 external link
A maleimide derivative used as a reagent in the preparation of immunoenzymic conjugates.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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