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178758-80-0 molecular structure
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5-amino-1-(pyridin-3-yl)pentan-1-one

ChemBase ID: 160385
Molecular Formular: C10H14N2O
Molecular Mass: 178.23096
Monoisotopic Mass: 178.11061308
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)CCCCN
Canonical SMILES:
NCCCCC(=O)c1cccnc1
InChI:
InChI=1S/C10H14N2O/c11-6-2-1-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,1-2,5-6,11H2
InChIKey:
GSEJHUSUJYZWBW-UHFFFAOYSA-N

Cite this record

CBID:160385 http://www.chembase.cn/molecule-160385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(pyridin-3-yl)pentan-1-one
IUPAC Traditional name
5-amino-1-(pyridin-3-yl)pentan-1-one
Synonyms
5-Amino-1-(3-pyridinyl)-1-pentanone Dihydrochloride
3-(5-Amino-1-pentanoyl)pyridine Dihydrochloride
CAS Number
178758-80-0
PubChem SID
162254520
PubChem CID
375175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618970 external link Add to cart
PubChem 375175 external link
Data Source Data ID Price
TRC
A618970 external link Add to cart Please log in.
Data Source Data ID
PubChem 375175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.43695  H Acceptors
H Donor LogD (pH = 5.5) -2.6672401 
LogD (pH = 7.4) -2.1091986  Log P 0.35933366 
Molar Refractivity 51.719 cm3 Polarizability 20.216677 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618970 external link
A pyridine derivative as intermediate for Anabaseine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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