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106984-91-2 molecular structure
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6-oxo-5,6-dihydropyridine-3-carbaldehyde

ChemBase ID: 799110
Molecular Formular: C6H5NO2
Molecular Mass: 123.1094
Monoisotopic Mass: 123.03202841
SMILES and InChIs

SMILES:
N1=CC(=CCC1=O)C=O
Canonical SMILES:
O=CC1=CCC(=O)N=C1
InChI:
InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1,3-4H,2H2
InChIKey:
YADYOIPYIMCYLN-UHFFFAOYSA-N

Cite this record

CBID:799110 http://www.chembase.cn/molecule-799110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-5,6-dihydropyridine-3-carbaldehyde
IUPAC Traditional name
6-oxo-5H-pyridine-3-carbaldehyde
Synonyms
6-oxo-5,6-dihydropyridine-3-carbaldehyde
CAS Number
106984-91-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13336 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13336 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7659073  H Acceptors
H Donor LogD (pH = 5.5) -1.1015337 
LogD (pH = 7.4) -2.5455627  Log P -0.913568 
Molar Refractivity 32.2341 cm3 Polarizability 11.7272005 Å3
Polar Surface Area 46.5 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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