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162254587 molecular structure
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1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid

ChemBase ID: 160452
Molecular Formular: C9H11F3N2O4
Molecular Mass: 268.1898496
Monoisotopic Mass: 268.0670915
SMILES and InChIs

SMILES:
C1=CC(=O)N(C1=O)CCCN.C(F)(F)(F)C(=O)O
Canonical SMILES:
OC(=O)C(F)(F)F.NCCCN1C(=O)C=CC1=O
InChI:
InChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
InChIKey:
KXQYFSRZPNLIDW-UHFFFAOYSA-N

Cite this record

CBID:160452 http://www.chembase.cn/molecule-160452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
IUPAC Traditional name
1-(3-aminopropyl)pyrrole-2,5-dione; trifluoroacetic acid
Synonyms
1-(3-Aminopropyl)-1H-pyrrole-2,5-dione Trifluoroacetate
N-(3-Aminopropyl)maleimide Trifluoroacetate Salt
PubChem SID
162254587
PubChem CID
57383513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A628450 external link Add to cart
PubChem 57383513 external link
Data Source Data ID Price
TRC
A628450 external link Add to cart Please log in.
Data Source Data ID
PubChem 57383513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.1577435  LogD (pH = 7.4) -3.4330626 
Log P -1.149251  Molar Refractivity 41.0633 cm3
Polarizability 15.4921 Å3 Polar Surface Area 63.4 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 Pink Solid expand Show data source
Melting Point
103-105°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A628450 external link
Used in the compositions containing magnetic particles from bisphosphonate derivatives.

REFERENCES

REFERENCES

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  • • Sahoo, Y., et al.: Langmuir, 17, 7907 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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