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13603-44-6 molecular structure
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2,6-dimethyl-1,4-dihydropyridin-4-one

ChemBase ID: 83452
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
[nH]1c(cc(=O)cc1C)C
Canonical SMILES:
Cc1[nH]c(C)cc(=O)c1
InChI:
InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)
InChIKey:
PRAFLUMTYHBEHE-UHFFFAOYSA-N

Cite this record

CBID:83452 http://www.chembase.cn/molecule-83452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl-1,4-dihydropyridin-4-one
IUPAC Traditional name
2,6-dimethyl-1H-pyridin-4-one
Synonyms
2,6-Dimethylpyridin-4-ol
2,6-dimethyl-1,4-dihydropyridin-4-one
CAS Number
13603-44-6
MDL Number
MFCD00956021
MFCD00100799
PubChem SID
162070570
PubChem CID
83609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.3054695  H Acceptors
H Donor LogD (pH = 5.5) 0.67789704 
LogD (pH = 7.4) 0.67789656  Log P 0.6778971 
Molar Refractivity 39.2546 cm3 Polarizability 13.618188 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.314 expand Show data source
Purity
95% expand Show data source
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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