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338954-49-7 molecular structure
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ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate

ChemBase ID: 239594
Molecular Formular: C14H14ClNO2
Molecular Mass: 263.71946
Monoisotopic Mass: 263.07130637
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)cc(cc2C)C)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)c(C)cc(c2)C
InChI:
InChI=1S/C14H14ClNO2/c1-4-18-14(17)10-7-16-11-6-8(2)5-9(3)12(11)13(10)15/h5-7H,4H2,1-3H3
InChIKey:
VTIBBHSQWPMQAQ-UHFFFAOYSA-N

Cite this record

CBID:239594 http://www.chembase.cn/molecule-239594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
Synonyms
ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
4-Chloro-5,7-dimethylquinoline-3-carboxylic acid ethyl ester
Ethyl 4-chloro-5,7-dimethylquinoline-3-carboxylate
4-氯-5,7-二甲基喹啉-3-甲酸乙酯
CAS Number
338954-49-7
MDL Number
MFCD00173354
PubChem SID
164295504
PubChem CID
1479090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1479090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1210847  LogD (pH = 7.4) 4.1220603 
Log P 4.1220727  Molar Refractivity 71.6404 cm3
Polarizability 28.626516 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)
3.98 expand Show data source
TSCA Listed
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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