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87736-89-8 molecular structure
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2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

ChemBase ID: 179094
Molecular Formular: C13H8F3N3O4
Molecular Mass: 327.2155296
Monoisotopic Mass: 327.04669041
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)ON1C(=O)CCC1=O)C1(N=N1)C(F)(F)F
Canonical SMILES:
O=C(c1ccc(cc1)C1(N=N1)C(F)(F)F)ON1C(=O)CCC1=O
InChI:
InChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-4H,5-6H2
InChIKey:
INRPFQHJCXWTGK-UHFFFAOYSA-N

Cite this record

CBID:179094 http://www.chembase.cn/molecule-179094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
Synonyms
1-[[4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzoyl]oxy-2,5-pyrrolidinedione
4-[3-(Trifluoromethyl)diazirin-3-yl]benzoic Acid N-Hydroxysuccinimide Ester
CAS Number
87736-89-8
PubChem SID
164235004
PubChem CID
13063207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791250 external link Add to cart
PubChem 13063207 external link
Data Source Data ID Price
TRC
T791250 external link Add to cart Please log in.
Data Source Data ID
PubChem 13063207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.697296  H Acceptors
H Donor LogD (pH = 5.5) 2.4908412 
LogD (pH = 7.4) 2.4908412  Log P 2.4908412 
Molar Refractivity 67.5423 cm3 Polarizability 25.216461 Å3
Polar Surface Area 88.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
92-93°C expand Show data source
Storage Condition
Amber Vial, -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 - T791250 external link
A novel compound of aromatic diazirines for Photoaffinity Labeling.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brunner, J., et al.: J. Biol. Chem., 255, 3313 (1980)
  • • McConahey, P.J., et al.: Methods Enzymol., 70, 210 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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