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52545-13-8 molecular structure
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4-methoxy-1,2-dihydropyridin-2-one

ChemBase ID: 68822
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
c1(=O)cc(cc[nH]1)OC
Canonical SMILES:
COc1cc[nH]c(=O)c1
InChI:
InChI=1S/C6H7NO2/c1-9-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
InChIKey:
BZIUQZRSHNDQTH-UHFFFAOYSA-N

Cite this record

CBID:68822 http://www.chembase.cn/molecule-68822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-1,2-dihydropyridin-2-one
IUPAC Traditional name
4-methoxy-1H-pyridin-2-one
Synonyms
4-Methoxy-2(1H)-pyridinone
CAS Number
52545-13-8
PubChem SID
162034552
PubChem CID
817715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 817715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.213654  H Acceptors
H Donor LogD (pH = 5.5) -0.26932502 
LogD (pH = 7.4) -0.26938337  Log P -0.26932427 
Molar Refractivity 34.6888 cm3 Polarizability 12.494071 Å3
Polar Surface Area 38.33 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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