Home > Compound List > Compound details
40345-42-4 molecular structure
click picture or here to close

ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ChemBase ID: 61613
Molecular Formular: C13H19NO4
Molecular Mass: 253.29426
Monoisotopic Mass: 253.13140809
SMILES and InChIs

SMILES:
[nH]1c(c(c(c1C)CC(=O)OCC)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)Cc1c(C)[nH]c(c1C)C(=O)OCC
InChI:
InChI=1S/C13H19NO4/c1-5-17-11(15)7-10-8(3)12(14-9(10)4)13(16)18-6-2/h14H,5-7H2,1-4H3
InChIKey:
YPRDYGMRKUZRIZ-UHFFFAOYSA-N

Cite this record

CBID:61613 http://www.chembase.cn/molecule-61613.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Synonyms
Ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CAS Number
40345-42-4
MDL Number
MFCD00159468
PubChem SID
162027354
PubChem CID
14840862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
066836 external link Add to cart Please log in.
Data Source Data ID
PubChem 14840862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.69355  H Acceptors
H Donor LogD (pH = 5.5) 2.1868489 
LogD (pH = 7.4) 2.186847  Log P 2.1868489 
Molar Refractivity 68.4844 cm3 Polarizability 25.998335 Å3
Polar Surface Area 68.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>93% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle