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56824-90-9 molecular structure
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ethyl 4-chloro-8-fluoroquinoline-3-carboxylate

ChemBase ID: 123005
Molecular Formular: C12H9ClFNO2
Molecular Mass: 253.6567632
Monoisotopic Mass: 253.03058443
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)c(F)ccc2)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1Cl)cccc2F
InChI:
InChI=1S/C12H9ClFNO2/c1-2-17-12(16)8-6-15-11-7(10(8)13)4-3-5-9(11)14/h3-6H,2H2,1H3
InChIKey:
RZBUGOGXQRAHCR-UHFFFAOYSA-N

Cite this record

CBID:123005 http://www.chembase.cn/molecule-123005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-8-fluoroquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-chloro-8-fluoroquinoline-3-carboxylate
Synonyms
4-Chloro-8-fluoroquinoline-3-carboxylic acid ethyl ester
Ethyl 4-chloro-8-fluoroquinoline-3-carboxylate
ethyl 4-chloro-8-fluoroquinoline-3-carboxylate
4-氯-8-氟喹啉-3-甲酸乙酯
CAS Number
56824-90-9
MDL Number
MFCD00173364
PubChem SID
162217358
PubChem CID
1479093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1479093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2379317  LogD (pH = 7.4) 3.237932 
Log P 3.237932  Molar Refractivity 61.7744 cm3
Polarizability 24.7962 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)
3.133 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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