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2057-32-1 molecular structure
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3-(pyridin-2-yl)propanal

ChemBase ID: 803311
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
C(=O)CCc1ncccc1
Canonical SMILES:
O=CCCc1ccccn1
InChI:
InChI=1S/C8H9NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6-7H,3,5H2
InChIKey:
BLYPSHVDSAPASP-UHFFFAOYSA-N

Cite this record

CBID:803311 http://www.chembase.cn/molecule-803311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-2-yl)propanal
IUPAC Traditional name
3-(pyridin-2-yl)propanal
Synonyms
3-(PYRIDIN-2-YL)PROPANAL
CAS Number
2057-32-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19974 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19974 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.49493  H Acceptors
H Donor LogD (pH = 5.5) 0.5068606 
LogD (pH = 7.4) 0.5525725  Log P 0.55319005 
Molar Refractivity 38.4605 cm3 Polarizability 15.022496 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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