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51076-46-1 molecular structure
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2-(pyridin-4-yl)propanedial

ChemBase ID: 10113
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
n1ccc(cc1)C(C=O)C=O
Canonical SMILES:
O=CC(c1ccncc1)C=O
InChI:
InChI=1S/C8H7NO2/c10-5-8(6-11)7-1-3-9-4-2-7/h1-6,8H
InChIKey:
RYYVVCNGQOENKM-UHFFFAOYSA-N

Cite this record

CBID:10113 http://www.chembase.cn/molecule-10113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)propanedial
IUPAC Traditional name
2-(pyridin-4-yl)propanedial
Synonyms
(Pyridin-4-yl)propane-1,3-dial
4-(1,3-Dioxoprop-2-yl)pyridine
2-(Pyridin-4-yl)malonaldehyde
2-(pyridin-4-yl)propanedial
4-pyridinylmalonaldehyde
2-(4-Pyridyl)malondialdehyde
CAS Number
51076-46-1
MDL Number
MFCD00633017
MFCD00216535
PubChem SID
160973420
PubChem CID
2737246

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.33667  H Acceptors
H Donor LogD (pH = 5.5) -0.25797567 
LogD (pH = 7.4) -1.29401  Log P -0.18923195 
Molar Refractivity 39.6496 cm3 Polarizability 15.108366 Å3
Polar Surface Area 47.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>320°C expand Show data source
219 - 221°C expand Show data source
320°C expand Show data source
Hydrophobicity(logP)
-0.34 expand Show data source
Storage Warning
Corrosive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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