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16744-81-3 molecular structure
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4-methoxypyridine-2-carbaldehyde

ChemBase ID: 89124
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
n1c(cc(cc1)OC)C=O
Canonical SMILES:
COc1ccnc(c1)C=O
InChI:
InChI=1S/C7H7NO2/c1-10-7-2-3-8-6(4-7)5-9/h2-5H,1H3
InChIKey:
UEVABMBUZNGYQI-UHFFFAOYSA-N

Cite this record

CBID:89124 http://www.chembase.cn/molecule-89124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxypyridine-2-carbaldehyde
IUPAC Traditional name
4-methoxypyridine-2-carbaldehyde
Synonyms
2-Formyl-4-methoxypyridine
4-Methoxypicolinaldehyde
4-Methoxypyridine-2-carboxaldehyde
4-METHOXYPICOLINALDEHYDE
CAS Number
16744-81-3
MDL Number
MFCD08234865
PubChem SID
162076008
PubChem CID
12325390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12325390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.88135886  LogD (pH = 7.4) 0.9834628 
Log P 0.98494756  Molar Refractivity 36.5631 cm3
Polarizability 13.861024 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-30°C expand Show data source
Boiling Point
125-130°C/25mm expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
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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