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205448-66-4 molecular structure
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methyl 4-chloro-7-methoxyquinoline-6-carboxylate

ChemBase ID: 63091
Molecular Formular: C12H10ClNO3
Molecular Mass: 251.6657
Monoisotopic Mass: 251.03492087
SMILES and InChIs

SMILES:
COC(=O)c1cc2c(cc1OC)nccc2Cl
Canonical SMILES:
COC(=O)c1cc2c(Cl)ccnc2cc1OC
InChI:
InChI=1S/C12H10ClNO3/c1-16-11-6-10-7(9(13)3-4-14-10)5-8(11)12(15)17-2/h3-6H,1-2H3
InChIKey:
DDDSGYZATMCUDW-UHFFFAOYSA-N

Cite this record

CBID:63091 http://www.chembase.cn/molecule-63091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-7-methoxyquinoline-6-carboxylate
IUPAC Traditional name
methyl 4-chloro-7-methoxyquinoline-6-carboxylate
Synonyms
6-Quinolinecarboxylic acid, 4-chloro-7-methoxy-, methyl ester
CAS Number
205448-66-4
MDL Number
MFCD17016133
PubChem SID
162028830
PubChem CID
22646520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068403 external link Add to cart Please log in.
Data Source Data ID
PubChem 22646520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.5774186  LogD (pH = 7.4) 2.5807087 
Log P 2.580751  Molar Refractivity 63.2726 cm3
Polarizability 25.767853 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
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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