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107516-75-6 molecular structure
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2,6-diethyl 1H-indole-2,6-dicarboxylate

ChemBase ID: 298807
Molecular Formular: C14H15NO4
Molecular Mass: 261.2732
Monoisotopic Mass: 261.10010797
SMILES and InChIs

SMILES:
c1(cc2ccc(cc2[nH]1)C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccc2c(c1)[nH]c(c2)C(=O)OCC
InChI:
InChI=1S/C14H15NO4/c1-3-18-13(16)10-6-5-9-7-12(14(17)19-4-2)15-11(9)8-10/h5-8,15H,3-4H2,1-2H3
InChIKey:
ISQYBMUDGXFHAF-UHFFFAOYSA-N

Cite this record

CBID:298807 http://www.chembase.cn/molecule-298807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diethyl 1H-indole-2,6-dicarboxylate
IUPAC Traditional name
2,6-diethyl 1H-indole-2,6-dicarboxylate
Synonyms
Indole-2,6-dicarboxylic acid diethyl ester
Diethyl indole-2,6-dicarboxylate
吲哚-2,6-二羧酸而乙酯
CAS Number
107516-75-6
MDL Number
MFCD03411566
PubChem SID
180684338
PubChem CID
44754779

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44754779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.453902  H Acceptors
H Donor LogD (pH = 5.5) 2.7125363 
LogD (pH = 7.4) 2.7092295  Log P 2.7125788 
Molar Refractivity 70.5698 cm3 Polarizability 28.068924 Å3
Polar Surface Area 68.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-121°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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