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14205-65-3 molecular structure
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ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ChemBase ID: 41842
Molecular Formular: C13H11NO5
Molecular Mass: 261.23014
Monoisotopic Mass: 261.06372246
SMILES and InChIs

SMILES:
c1(c(c2c(nc1)cc1c(c2)OCO1)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1O)cc1c(c2)OCO1
InChI:
InChI=1S/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKey:
VZKWWMFVWHSLHK-UHFFFAOYSA-N

Cite this record

CBID:41842 http://www.chembase.cn/molecule-41842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
IUPAC Traditional name
ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
Synonyms
Ethyl 8-hydroxy[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CAS Number
14205-65-3
MDL Number
MFCD00173400
PubChem SID
162046605
PubChem CID
84257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.6949215  H Acceptors
H Donor LogD (pH = 5.5) 2.4607563 
LogD (pH = 7.4) 2.4606354  Log P 2.4608536 
Molar Refractivity 64.501 cm3 Polarizability 26.301155 Å3
Polar Surface Area 77.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
311 - 313 (dec) °C expand Show data source
311-313°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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