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105590-03-2 molecular structure
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4-(chloromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 802129
Molecular Formular: C6H6ClNO
Molecular Mass: 143.57094
Monoisotopic Mass: 143.0137915
SMILES and InChIs

SMILES:
[nH]1c(=O)cc(cc1)CCl
Canonical SMILES:
ClCc1cc[nH]c(=O)c1
InChI:
InChI=1S/C6H6ClNO/c7-4-5-1-2-8-6(9)3-5/h1-3H,4H2,(H,8,9)
InChIKey:
YWRJRFJXQDZWEO-UHFFFAOYSA-N

Cite this record

CBID:802129 http://www.chembase.cn/molecule-802129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-(chloromethyl)-1H-pyridin-2-one
Synonyms
4-(CHLOROMETHYL)-2(1H)-PYRIDINONE
CAS Number
105590-03-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18523 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18523 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.186263  H Acceptors
H Donor LogD (pH = 5.5) 0.3340431 
LogD (pH = 7.4) 0.33398095  Log P 0.33404386 
Molar Refractivity 37.153 cm3 Polarizability 13.640304 Å3
Polar Surface Area 29.1 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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