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77276-17-6 molecular structure
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ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

ChemBase ID: 53328
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
c1cnc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(O)c2cccnc2n(c1=O)C
InChI:
InChI=1S/C12H12N2O4/c1-3-18-12(17)8-9(15)7-5-4-6-13-10(7)14(2)11(8)16/h4-6,15H,3H2,1-2H3
InChIKey:
QKKSOVGCSSPZBN-UHFFFAOYSA-N

Cite this record

CBID:53328 http://www.chembase.cn/molecule-53328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-1-methyl-2-oxo-1,8-naphthyridine-3-carboxylate
Synonyms
Ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
CAS Number
77276-17-6
MDL Number
MFCD17011900
PubChem SID
162058091
PubChem CID
54696179

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 54696179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -0.45817268  LogD (pH = 7.4) -2.0549712 
Log P 0.40772504  Molar Refractivity 64.036 cm3
Polarizability 24.072693 Å3 Polar Surface Area 79.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.7071514  H Acceptors
H Donor

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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