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51227-28-2 molecular structure
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4-methylpyridine-3-carbaldehyde

ChemBase ID: 807574
Molecular Formular: C7H7NO
Molecular Mass: 121.13658
Monoisotopic Mass: 121.05276385
SMILES and InChIs

SMILES:
c1(c(cncc1)C=O)C
Canonical SMILES:
O=Cc1cnccc1C
InChI:
InChI=1S/C7H7NO/c1-6-2-3-8-4-7(6)5-9/h2-5H,1H3
InChIKey:
BAOMSKHBIVYWKE-UHFFFAOYSA-N

Cite this record

CBID:807574 http://www.chembase.cn/molecule-807574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyridine-3-carbaldehyde
IUPAC Traditional name
4-methylpyridine-3-carbaldehyde
Synonyms
4-METHYLNICOTINALDEHYDE
CAS Number
51227-28-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25624 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25624 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.90580255  LogD (pH = 7.4) 0.9804343 
Log P 0.9814971  Molar Refractivity 35.5263 cm3
Polarizability 13.08637 Å3 Polar Surface Area 29.96 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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