Home > Compound List > Compound details
87198-87-6 molecular structure
click picture or here to close

4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenyl acridine-9-carboxylate

ChemBase ID: 166373
Molecular Formular: C27H20N2O6
Molecular Mass: 468.4575
Monoisotopic Mass: 468.13213637
SMILES and InChIs

SMILES:
c1cccc2c1c(c1c(n2)cccc1)C(=O)Oc1ccc(cc1)CCC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CCc1ccc(cc1)OC(=O)c1c2ccccc2nc2c1cccc2
InChI:
InChI=1S/C27H20N2O6/c30-23-14-15-24(31)29(23)35-25(32)16-11-17-9-12-18(13-10-17)34-27(33)26-19-5-1-3-7-21(19)28-22-8-4-2-6-20(22)26/h1-10,12-13H,11,14-16H2
InChIKey:
GBOJMSAFBYZBOM-UHFFFAOYSA-N

Cite this record

CBID:166373 http://www.chembase.cn/molecule-166373.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenyl acridine-9-carboxylate
IUPAC Traditional name
4-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}phenyl acridine-9-carboxylate
Synonyms
9-Acridinecarboxylic Acid 4-[3-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]phenyl Ester
Desmethyl Acridinium C2 NHS Ester
CAS Number
87198-87-6
PubChem SID
162260506
PubChem CID
46781148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290700 external link Add to cart
PubChem 46781148 external link
Data Source Data ID Price
TRC
D290700 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.709066  H Acceptors
H Donor LogD (pH = 5.5) 4.5270267 
LogD (pH = 7.4) 4.618263  Log P 4.6195655 
Molar Refractivity 124.3228 cm3 Polarizability 50.819084 Å3
Polar Surface Area 102.87 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
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
174-178°C 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 - D290700 external link
Intermediate for the preparation of Acridinium NHS Ester.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle