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131052-84-1 molecular structure
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5-(aminomethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 795881
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
[nH]1c(=O)ccc(c1)CN
Canonical SMILES:
NCc1ccc(=O)[nH]c1
InChI:
InChI=1S/C6H8N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,3,7H2,(H,8,9)
InChIKey:
CSVYITCBZGOVBG-UHFFFAOYSA-N

Cite this record

CBID:795881 http://www.chembase.cn/molecule-795881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(aminomethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
5-(aminomethyl)-1H-pyridin-2-one
Synonyms
5-(AMinoMethyl)pyridin-2(1H)-one
5-Aminomethyl-1H-pyridin-2-one
CAS Number
131052-84-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.281567  H Acceptors
H Donor LogD (pH = 5.5) -4.0696893 
LogD (pH = 7.4) -2.8778307  Log P -1.1274297 
Molar Refractivity 35.7595 cm3 Polarizability 13.305666 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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