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85418-82-2 molecular structure
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ethyl 4-hydroxy-6-methylquinoline-3-carboxylate

ChemBase ID: 815871
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
c1cc2c(cc1C)c(c(cn2)C(=O)OCC)O
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc(cc2)C
InChI:
InChI=1S/C13H13NO3/c1-3-17-13(16)10-7-14-11-5-4-8(2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey:
WRHXUGRUTJJRQQ-UHFFFAOYSA-N

Cite this record

CBID:815871 http://www.chembase.cn/molecule-815871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-6-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 4-hydroxy-6-methylquinoline-3-carboxylate
Synonyms
4-HYDROXY-6-METHYL-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
85418-82-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38961 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38961 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.693661  H Acceptors
H Donor LogD (pH = 5.5) 3.3509636 
LogD (pH = 7.4) 3.3508232  Log P 3.3510416 
Molar Refractivity 63.7753 cm3 Polarizability 25.574364 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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