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77156-75-3 molecular structure
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ethyl 4-hydroxy-8-methylquinoline-3-carboxylate

ChemBase ID: 41841
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)c(ccc2)C)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cccc2C
InChI:
InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-8(2)5-4-6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey:
HYUYDOCMASKUMM-UHFFFAOYSA-N

Cite this record

CBID:41841 http://www.chembase.cn/molecule-41841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-8-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-8-methylquinoline-3-carboxylate
Synonyms
Ethyl 4-hydroxy-8-methyl-3-quinolinecarboxylate
4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER
CAS Number
77156-75-3
MDL Number
MFCD00173390
PubChem SID
162046604
PubChem CID
707150

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 707150 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.770764  H Acceptors
H Donor LogD (pH = 5.5) 3.3509772 
LogD (pH = 7.4) 3.350859  Log P 3.3510416 
Molar Refractivity 63.7753 cm3 Polarizability 25.575884 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
271 - 274 (dec) °C expand Show data source
271-274°C(dec) expand Show data source
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
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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