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258854-80-7 molecular structure
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(2,4,5,6-2H4)pyridine-3-carbaldehyde

ChemBase ID: 177146
Molecular Formular: C6H5NO
Molecular Mass: 107.11
Monoisotopic Mass: 107.03711379
SMILES and InChIs

SMILES:
c1cncc(c1)C=O
Canonical SMILES:
O=Cc1cccnc1
InChI:
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKey:
QJZUKDFHGGYHMC-UHFFFAOYSA-N

Cite this record

CBID:177146 http://www.chembase.cn/molecule-177146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4,5,6-2H4)pyridine-3-carbaldehyde
IUPAC Traditional name
(2,4,5,6-2H4)pyridine-3-carbaldehyde
Synonyms
3-Pyridine-2,4,5,6-d4-carboxaldehyde
Nicotinaldehyde-d4
3-Formylpyridine-d4
3-Pyridinaldehyde-d4
3-Pyridinealdehyde-d4
3-Pyridylaldehyde-d4
3-Pyridylcarboxaldehyde-d4
3-Pyridylcarboxyaldehyde-d4
NSC 8952-d4
Nicotinealdehyde-d4
Nicotinic aldehyde-d4
Pyridine-3-carbaldehyde-d4
Pyridine-5-carboxaldehyde-d4
Rowalind-d4
m-Formylpyridine-d4
β-Formylpyridine-d4
β-Pyridinecarbonaldehyde-d4
3-Pyridinecarboxaldehyde-d4
CAS Number
258854-80-7
PubChem SID
164233056
PubChem CID
45040303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P991452 external link Add to cart
PubChem 45040303 external link
Data Source Data ID Price
TRC
P991452 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45895132  LogD (pH = 7.4) 0.46795937 
Log P 0.46807572  Molar Refractivity 30.4851 cm3
Polarizability 11.34911 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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