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853105-37-0 molecular structure
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ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

ChemBase ID: 45131
Molecular Formular: C9H11NO4
Molecular Mass: 197.18794
Monoisotopic Mass: 197.06880784
SMILES and InChIs

SMILES:
c1(cn(c(=O)cc1O)C)C(=O)OCC
Canonical SMILES:
Cn1cc(C(=O)OCC)c(cc1=O)O
InChI:
InChI=1S/C9H11NO4/c1-3-14-9(13)6-5-10(2)8(12)4-7(6)11/h4-5,11H,3H2,1-2H3
InChIKey:
JWRGQTXEIAYASV-UHFFFAOYSA-N

Cite this record

CBID:45131 http://www.chembase.cn/molecule-45131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-1-methyl-6-oxopyridine-3-carboxylate
Synonyms
Ethyl 4-hydroxy-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CAS Number
853105-37-0
MDL Number
MFCD09031522
PubChem SID
162049894
PubChem CID
54685351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54685351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.940717  H Acceptors
H Donor LogD (pH = 5.5) -0.0028454058 
LogD (pH = 7.4) -0.57576746  Log P 0.012613616 
Molar Refractivity 50.3512 cm3 Polarizability 18.7782 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119 °C expand Show data source
117-119°C expand Show data source
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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