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37041-32-0 molecular structure
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ethyl 4-chloro-8-methylquinoline-3-carboxylate

ChemBase ID: 278660
Molecular Formular: C13H12ClNO2
Molecular Mass: 249.69288
Monoisotopic Mass: 249.05565631
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)c(ccc2)C)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)cccc2C
InChI:
InChI=1S/C13H12ClNO2/c1-3-17-13(16)10-7-15-12-8(2)5-4-6-9(12)11(10)14/h4-7H,3H2,1-2H3
InChIKey:
PGGVUZUNDXCMSS-UHFFFAOYSA-N

Cite this record

CBID:278660 http://www.chembase.cn/molecule-278660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-8-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-chloro-8-methylquinoline-3-carboxylate
Synonyms
ethyl 4-chloro-8-methylquinoline-3-carboxylate
4-Chloro-8-methylquinoline-3-carboxylic acid ethyl ester
Ethyl 4-chloro-8-methylquinoline-3-carboxylate
4-氯-8-甲基喹啉-3-甲酸乙酯
CAS Number
37041-32-0
MDL Number
MFCD00173399
PubChem SID
164334570
PubChem CID
4322423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4322423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6085103  LogD (pH = 7.4) 3.6086497 
Log P 3.6086514  Molar Refractivity 66.5992 cm3
Polarizability 26.86283 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.481 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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