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53164-33-3 molecular structure
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ethyl 4-hydroxy-7,8-dimethylquinoline-3-carboxylate

ChemBase ID: 816158
Molecular Formular: C14H15NO3
Molecular Mass: 245.2738
Monoisotopic Mass: 245.10519335
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)c(c(cn2)C(=O)OCC)O)C)C
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)ccc(c2C)C
InChI:
InChI=1S/C14H15NO3/c1-4-18-14(17)11-7-15-12-9(3)8(2)5-6-10(12)13(11)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKey:
OEUFVSIWKSCSMJ-UHFFFAOYSA-N

Cite this record

CBID:816158 http://www.chembase.cn/molecule-816158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-7,8-dimethylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-7,8-dimethylquinoline-3-carboxylate
Synonyms
ETHYL 4-HYDROXY-7,8-DIMETHYLQUINOLINE-3-CARBOXYLATE
CAS Number
53164-33-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39985 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39985 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.847831  H Acceptors
H Donor LogD (pH = 5.5) 3.8643613 
LogD (pH = 7.4) 3.8643088  Log P 3.8644629 
Molar Refractivity 68.8165 cm3 Polarizability 27.3395 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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