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53951-84-1 molecular structure
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methyl quinoline-3-carboxylate

ChemBase ID: 239982
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
c1(C(=O)OC)cc2c(nc1)cccc2
Canonical SMILES:
COC(=O)c1cnc2c(c1)cccc2
InChI:
InChI=1S/C11H9NO2/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9/h2-7H,1H3
InChIKey:
CWRATHCADZOYAT-UHFFFAOYSA-N

Cite this record

CBID:239982 http://www.chembase.cn/molecule-239982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl quinoline-3-carboxylate
IUPAC Traditional name
METHYL3-quinolinecarboxylate
Synonyms
methyl quinoline-3-carboxylate
CAS Number
53951-84-1
MDL Number
MFCD03550859
PubChem SID
164295892
PubChem CID
257955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 257955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.133735  LogD (pH = 7.4) 2.1343694 
Log P 2.1343775  Molar Refractivity 52.0046 cm3
Polarizability 21.377832 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.151 expand Show data source
Purity
95% expand Show data source
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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