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228728-86-7 molecular structure
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ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate

ChemBase ID: 815944
Molecular Formular: C13H12ClNO3
Molecular Mass: 265.69228
Monoisotopic Mass: 265.05057093
SMILES and InChIs

SMILES:
c1c(c2c(cc1Cl)c(c(cn2)C(=O)OCC)O)C
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc(cc2C)Cl
InChI:
InChI=1S/C13H12ClNO3/c1-3-18-13(17)10-6-15-11-7(2)4-8(14)5-9(11)12(10)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey:
DDTMBADUIBZXKC-UHFFFAOYSA-N

Cite this record

CBID:815944 http://www.chembase.cn/molecule-815944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
IUPAC Traditional name
ethyl 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylate
Synonyms
6-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ETHYL ESTER
CAS Number
228728-86-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39263 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39263 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.592175  H Acceptors
H Donor LogD (pH = 5.5) 3.9550745 
LogD (pH = 7.4) 3.954813  Log P 3.9550862 
Molar Refractivity 68.5801 cm3 Polarizability 27.447285 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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