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50593-26-5 molecular structure
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ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

ChemBase ID: 815687
Molecular Formular: C13H12ClNO3
Molecular Mass: 265.69228
Monoisotopic Mass: 265.05057093
SMILES and InChIs

SMILES:
c1(cc2c(cc1)c(c(c(n2)C)C(=O)OCC)O)Cl
Canonical SMILES:
CCOC(=O)c1c(C)nc2c(c1O)ccc(c2)Cl
InChI:
InChI=1S/C13H12ClNO3/c1-3-18-13(17)11-7(2)15-10-6-8(14)4-5-9(10)12(11)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey:
DGWOEPLHTLXEEL-UHFFFAOYSA-N

Cite this record

CBID:815687 http://www.chembase.cn/molecule-815687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
Synonyms
ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate
CAS Number
50593-26-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38070 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38070 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.59235  H Acceptors
H Donor LogD (pH = 5.5) 3.5729847 
LogD (pH = 7.4) 3.5727608  Log P 3.573035 
Molar Refractivity 68.1304 cm3 Polarizability 27.45249 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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