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95820-20-5 molecular structure
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1,1,5-triethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate

ChemBase ID: 168496
Molecular Formular: C25H31NO9
Molecular Mass: 489.51494
Monoisotopic Mass: 489.19988158
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)N(C2=O)C(C(=O)C(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)C(C(=O)C(N1C(=O)c2c(C1=O)cccc2)C)(C(=O)OCC)CCCCC(=O)OCC
InChI:
InChI=1S/C25H31NO9/c1-5-33-19(27)14-10-11-15-25(23(31)34-6-2,24(32)35-7-3)20(28)16(4)26-21(29)17-12-8-9-13-18(17)22(26)30/h8-9,12-13,16H,5-7,10-11,14-15H2,1-4H3
InChIKey:
BWSXNIQAJBGNNV-UHFFFAOYSA-N

Cite this record

CBID:168496 http://www.chembase.cn/molecule-168496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,5-triethyl 1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate
IUPAC Traditional name
1,1,5-triethyl 1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pentane-1,1,5-tricarboxylate
Synonyms
6-Oxo-7-phthalimido-1,5,5-octanetricarboxylic Acid Triethyl Ester
7-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-6-oxo-1,5,5-octanetricarboxylic Acid 1,5,5-Triethyl Ester
Ethyl-6,6-dicarbethoxy-7-oxo-8-phthalimidopelargonate
CAS Number
95820-20-5
PubChem SID
162262628
PubChem CID
45039196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E915860 external link Add to cart
PubChem 45039196 external link
Data Source Data ID Price
TRC
E915860 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.275515  H Acceptors
H Donor LogD (pH = 5.5) 3.4425328 
LogD (pH = 7.4) 3.4425328  Log P 3.4425328 
Molar Refractivity 124.1004 cm3 Polarizability 47.963406 Å3
Polar Surface Area 133.35 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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