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573720-38-4 molecular structure
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1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 122793
Molecular Formular: C8H11NO2
Molecular Mass: 153.17844
Monoisotopic Mass: 153.0789786
SMILES and InChIs

SMILES:
n1(c(ccc1)C=O)CCOC
Canonical SMILES:
COCCn1cccc1C=O
InChI:
InChI=1S/C8H11NO2/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3
InChIKey:
MYCMSSGQDMWPFX-UHFFFAOYSA-N

Cite this record

CBID:122793 http://www.chembase.cn/molecule-122793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(2-methoxyethyl)pyrrole-2-carbaldehyde
Synonyms
1-(2-methoxyethyl)-1H-pyrrole-2-carbaldehyde
CAS Number
573720-38-4
MDL Number
MFCD09674980
PubChem SID
162217146
PubChem CID
17621005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17621005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.86233395  LogD (pH = 7.4) 0.86233395 
Log P 0.86233395  Molar Refractivity 43.2185 cm3
Polarizability 16.078783 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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