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120690-80-4 molecular structure
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3-(pyridin-4-yl)propanal

ChemBase ID: 804557
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
C(=O)CCc1ccncc1
Canonical SMILES:
O=CCCc1ccncc1
InChI:
InChI=1S/C8H9NO/c10-7-1-2-8-3-5-9-6-4-8/h3-7H,1-2H2
InChIKey:
VDAPLJNLRIKFQC-UHFFFAOYSA-N

Cite this record

CBID:804557 http://www.chembase.cn/molecule-804557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-4-yl)propanal
IUPAC Traditional name
3-(pyridin-4-yl)propanal
Synonyms
3-PYRIDIN-4-YL-PROPIONALDEHYDE
CAS Number
120690-80-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21594 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21594 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.195345  H Acceptors
H Donor LogD (pH = 5.5) 0.5626915 
LogD (pH = 7.4) 0.67753285  Log P 0.6792741 
Molar Refractivity 38.8843 cm3 Polarizability 15.02186 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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