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876890-38-9 molecular structure
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2-propylpyrimidine-5-carbaldehyde

ChemBase ID: 30890
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
n1c(ncc(c1)C=O)CCC
Canonical SMILES:
CCCc1ncc(cn1)C=O
InChI:
InChI=1S/C8H10N2O/c1-2-3-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3
InChIKey:
GLQPRYHEYJHVJX-UHFFFAOYSA-N

Cite this record

CBID:30890 http://www.chembase.cn/molecule-30890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylpyrimidine-5-carbaldehyde
IUPAC Traditional name
2-propylpyrimidine-5-carbaldehyde
Synonyms
2-propylpyrimidine-5-carbaldehyde
2-Propylpyrimidine-5-carbaldehyde
2-Propyl-pyrimidine-5-carbaldehyde
CAS Number
876890-38-9
MDL Number
MFCD07186435
PubChem SID
160994197
PubChem CID
3160972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3160972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3316758  LogD (pH = 7.4) 1.3316969 
Log P 1.3316971  Molar Refractivity 43.1586 cm3
Polarizability 15.888161 Å3 Polar Surface Area 42.85 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
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C8H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00457 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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