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948573-54-4 molecular structure
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methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate

ChemBase ID: 292304
Molecular Formular: C11H8ClNO3
Molecular Mass: 237.63912
Monoisotopic Mass: 237.0192708
SMILES and InChIs

SMILES:
O=C(c1c(Cl)c2[nH]ccc(=O)c2cc1)OC
Canonical SMILES:
COC(=O)c1ccc2c(c1Cl)[nH]ccc2=O
InChI:
InChI=1S/C11H8ClNO3/c1-16-11(15)7-3-2-6-8(14)4-5-13-10(6)9(7)12/h2-5H,1H3,(H,13,14)
InChIKey:
UERUOGNUVCRUFR-UHFFFAOYSA-N

Cite this record

CBID:292304 http://www.chembase.cn/molecule-292304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate
IUPAC Traditional name
methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
Synonyms
Methyl 8-chloro-4-oxo-1,4-dihydroquinoline-7-carboxylate
CAS Number
948573-54-4
PubChem SID
180677835
PubChem CID
24813935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD240772 Please log in.
Data Source Data ID
PubChem 24813935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.565944  H Acceptors
H Donor LogD (pH = 5.5) 2.5574162 
LogD (pH = 7.4) 2.5546455  Log P 2.5574515 
Molar Refractivity 61.8488 cm3 Polarizability 22.456131 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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