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22187-96-8 molecular structure
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5-methoxypyridine-2-carbaldehyde

ChemBase ID: 286884
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
O=Cc1ncc(OC)cc1
Canonical SMILES:
COc1ccc(nc1)C=O
InChI:
InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)8-4-7/h2-5H,1H3
InChIKey:
CTYUCLSCBVSTAA-UHFFFAOYSA-N

Cite this record

CBID:286884 http://www.chembase.cn/molecule-286884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxypyridine-2-carbaldehyde
IUPAC Traditional name
5-methoxypyridine-2-carbaldehyde
Synonyms
5-Methoxypicolinaldehyde
CAS Number
22187-96-8
MDL Number
MFCD08234867
PubChem SID
180672415
PubChem CID
23450640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23450640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.98359346  LogD (pH = 7.4) 0.9849305 
Log P 0.98494756  Molar Refractivity 36.5631 cm3
Polarizability 13.863761 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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