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4664-16-8 molecular structure
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6-hydroxy-4-methyl-1,2-dihydropyridin-2-one

ChemBase ID: 63075
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
Oc1cc(cc(=O)[nH]1)C
Canonical SMILES:
Cc1cc(O)[nH]c(=O)c1
InChI:
InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9)
InChIKey:
JJHVYGVVMBYCMQ-UHFFFAOYSA-N

Cite this record

CBID:63075 http://www.chembase.cn/molecule-63075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-4-methyl-1,2-dihydropyridin-2-one
IUPAC Traditional name
6-hydroxy-4-methyl-1H-pyridin-2-one
Synonyms
6-Hydroxy-4-methylpyridin-2(1H)-one
CAS Number
4664-16-8
MDL Number
MFCD17016132
PubChem SID
162028814
PubChem CID
78395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.675441  H Acceptors
H Donor LogD (pH = 5.5) 0.39331636 
LogD (pH = 7.4) 0.21154265  Log P 0.39620474 
Molar Refractivity 43.6058 cm3 Polarizability 12.424553 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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