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54014-98-1 molecular structure
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2-oxo-2-(pyridin-4-yl)acetaldehyde

ChemBase ID: 815362
Molecular Formular: C7H5NO2
Molecular Mass: 135.1201
Monoisotopic Mass: 135.03202841
SMILES and InChIs

SMILES:
C(=O)(C=O)c1ccncc1
Canonical SMILES:
O=CC(=O)c1ccncc1
InChI:
InChI=1S/C7H5NO2/c9-5-7(10)6-1-3-8-4-2-6/h1-5H
InChIKey:
TZFYLDICGWHVGE-UHFFFAOYSA-N

Cite this record

CBID:815362 http://www.chembase.cn/molecule-815362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-(pyridin-4-yl)acetaldehyde
IUPAC Traditional name
2-oxo-2-(pyridin-4-yl)acetaldehyde
Synonyms
2-oxo-2-(pyridin-4-yl)acetaldehyde
CAS Number
54014-98-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37634 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37634 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.02767  H Acceptors
H Donor LogD (pH = 5.5) 0.40250272 
LogD (pH = 7.4) 0.4028866  Log P 0.40289158 
Molar Refractivity 35.1602 cm3 Polarizability 13.258674 Å3
Polar Surface Area 47.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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