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131970-78-0 molecular structure
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3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]ethyl}-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate

ChemBase ID: 145416
Molecular Formular: C26H36N2O8
Molecular Mass: 504.57264
Monoisotopic Mass: 504.24716612
SMILES and InChIs

SMILES:
CCOC(=O)c1c(n(c(c1C(=O)OCC)C)CCn1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C)C
Canonical SMILES:
CCOC(=O)c1c(C(=O)OCC)c(n(c1C)CCn1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
InChI:
InChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3
InChIKey:
LPSVSMWQRIEQQY-UHFFFAOYSA-N

Cite this record

CBID:145416 http://www.chembase.cn/molecule-145416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]ethyl}-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
IUPAC Traditional name
3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl}-2,5-dimethylpyrrole-3,4-dicarboxylate
Synonyms
Tetraethyl 1,1′-ethylenebis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate)
四乙基1,1′-乙烯双(2,5-二甲基氢吡咯-3,4-二羧酸)
CAS Number
131970-78-0
MDL Number
MFCD00274281
PubChem SID
24868560
162239622
PubChem CID
3449169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
453099 external link Add to cart Please log in.
Data Source Data ID
PubChem 3449169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.621472  LogD (pH = 7.4) 4.621472 
Log P 4.621472  Molar Refractivity 137.1524 cm3
Polarizability 51.09264 Å3 Polar Surface Area 115.06 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195-198 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C26H36N2O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453099 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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