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205518-89-4 molecular structure
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2-ethylpyrimidine-5-carbaldehyde

ChemBase ID: 16096
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
n1c(ncc(c1)C=O)CC
Canonical SMILES:
CCc1ncc(cn1)C=O
InChI:
InChI=1S/C7H8N2O/c1-2-7-8-3-6(5-10)4-9-7/h3-5H,2H2,1H3
InChIKey:
CBKMQAVGQAQPJI-UHFFFAOYSA-N

Cite this record

CBID:16096 http://www.chembase.cn/molecule-16096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylpyrimidine-5-carbaldehyde
IUPAC Traditional name
2-ethylpyrimidine-5-carbaldehyde
Synonyms
2-Ethyl-pyrimidine-5-carbaldehyde
2-ethylpyrimidine-5-carbaldehyde
CAS Number
205518-89-4
MDL Number
MFCD06800713
PubChem SID
160979403
PubChem CID
3160971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3160971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9114347  LogD (pH = 7.4) 0.9114576 
Log P 0.9114579  Molar Refractivity 38.5576 cm3
Polarizability 14.051993 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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