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863785-96-0 molecular structure
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methyl 4-oxo-1,4-dihydroquinoline-7-carboxylate

ChemBase ID: 289434
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
COC(=O)c1cc2c(cc1)c(=O)cc[nH]2
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]ccc2=O
InChI:
InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-8-9(6-7)12-5-4-10(8)13/h2-6H,1H3,(H,12,13)
InChIKey:
NNSQLGKJRTVBHV-UHFFFAOYSA-N

Cite this record

CBID:289434 http://www.chembase.cn/molecule-289434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-oxo-1,4-dihydroquinoline-7-carboxylate
IUPAC Traditional name
methyl 4-oxo-1H-quinoline-7-carboxylate
Synonyms
Methyl 4-oxo-1,4-dihydroquinoline-7-carboxylate
CAS Number
863785-96-0
PubChem SID
180674965
PubChem CID
23156443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD220803 Please log in.
Data Source Data ID
PubChem 23156443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.199335  H Acceptors
H Donor LogD (pH = 5.5) 1.9533987 
LogD (pH = 7.4) 1.9527525  Log P 1.9534069 
Molar Refractivity 57.044 cm3 Polarizability 20.50995 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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