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6305-93-7 molecular structure
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ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

ChemBase ID: 150791
Molecular Formular: C21H30N2O4
Molecular Mass: 374.4739
Monoisotopic Mass: 374.22055745
SMILES and InChIs

SMILES:
CCc1c(c([nH]c1Cc1c(c(c([nH]1)C(=O)OCC)C)CC)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1[nH]c(c(c1C)CC)Cc1[nH]c(c(c1CC)C)C(=O)OCC
InChI:
InChI=1S/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3
InChIKey:
BPMQEODKNZPRMH-UHFFFAOYSA-N

Cite this record

CBID:150791 http://www.chembase.cn/molecule-150791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
Synonyms
Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
5,5'-亚甲基双(4-乙基-3-甲基-2-吡咯羧酸二乙酯)
CAS Number
6305-93-7
MDL Number
MFCD00111569
PubChem SID
24863609
162244951
PubChem CID
229260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 229260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.912427  H Acceptors
H Donor LogD (pH = 5.5) 5.183596 
LogD (pH = 7.4) 5.183596  Log P 5.183596 
Molar Refractivity 108.0018 cm3 Polarizability 40.38085 Å3
Polar Surface Area 84.18 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-129 °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
26-37/39 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
97% expand Show data source
Empirical Formula (Hill Notation)
C21H30N2O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 379085 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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