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102675-58-1 molecular structure
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1-(3-aminopropyl)-1,2-dihydropyridin-2-one

ChemBase ID: 265039
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
n1(c(=O)cccc1)CCCN
Canonical SMILES:
NCCCn1ccccc1=O
InChI:
InChI=1S/C8H12N2O/c9-5-3-7-10-6-2-1-4-8(10)11/h1-2,4,6H,3,5,7,9H2
InChIKey:
FMSYLYHUWPAOIM-UHFFFAOYSA-N

Cite this record

CBID:265039 http://www.chembase.cn/molecule-265039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminopropyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-(3-aminopropyl)pyridin-2-one
Synonyms
1-(3-aminopropyl)-1,2-dihydropyridin-2-one
1-(3-aminopropyl)-2(1H)-pyridinone
CAS Number
102675-58-1
MDL Number
MFCD09733687
PubChem SID
164320949
PubChem CID
572935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 572935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.5049822  LogD (pH = 7.4) -2.7803516 
Log P -0.4964861  Molar Refractivity 45.7572 cm3
Polarizability 16.98697 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.326 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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