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57745-26-3 molecular structure
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2,4-diethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

ChemBase ID: 230734
Molecular Formular: C12H16BrNO4
Molecular Mass: 318.16374
Monoisotopic Mass: 317.02627
SMILES and InChIs

SMILES:
c1(c(c([nH]c1CBr)C(=O)OCC)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c(c(c1C)C(=O)OCC)CBr
InChI:
InChI=1S/C12H16BrNO4/c1-4-17-11(15)9-7(3)10(12(16)18-5-2)14-8(9)6-13/h14H,4-6H2,1-3H3
InChIKey:
YFNAQTXYIOAWOW-UHFFFAOYSA-N

Cite this record

CBID:230734 http://www.chembase.cn/molecule-230734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
IUPAC Traditional name
2,4-diethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
Synonyms
5-Bromomethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
CAS Number
57745-26-3
MDL Number
MFCD00034723
PubChem SID
164286644
PubChem CID
911456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04119 external link Add to cart Please log in.
Data Source Data ID
PubChem 911456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.099409  H Acceptors
H Donor LogD (pH = 5.5) 2.899765 
LogD (pH = 7.4) 2.8923311  Log P 2.8998609 
Molar Refractivity 72.0112 cm3 Polarizability 27.062302 Å3
Polar Surface Area 68.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
156 - 158°C expand Show data source
Hydrophobicity(logP)
3.576 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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