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2520-38-9 molecular structure
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8-(2,3-dihydroxy-3-methoxybutoxy)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one

ChemBase ID: 153581
Molecular Formular: C16H21NO6
Molecular Mass: 323.34104
Monoisotopic Mass: 323.1368874
SMILES and InChIs

SMILES:
CC(C(COc1cccc2c1n(c(=O)cc2OC)C)O)(O)OC
Canonical SMILES:
COc1cc(=O)n(c2c1cccc2OCC(C(OC)(O)C)O)C
InChI:
InChI=1S/C16H21NO6/c1-16(20,22-4)13(18)9-23-11-7-5-6-10-12(21-3)8-14(19)17(2)15(10)11/h5-8,13,18,20H,9H2,1-4H3
InChIKey:
COMTYGQAMQKQCJ-UHFFFAOYSA-N

Cite this record

CBID:153581 http://www.chembase.cn/molecule-153581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(2,3-dihydroxy-3-methoxybutoxy)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one
IUPAC Traditional name
8-(2,3-dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2-one
Synonyms
Foliosidine
CAS Number
2520-38-9
MDL Number
MFCD00274484
PubChem SID
24278438
162247720
PubChem CID
16219364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F6426 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.260379  H Acceptors
H Donor LogD (pH = 5.5) -0.1306548 
LogD (pH = 7.4) -0.13071387  Log P -0.13065404 
Molar Refractivity 84.5595 cm3 Polarizability 32.404613 Å3
Polar Surface Area 88.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C16H21NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F6426 external link
Warning
Protect from light.
Biochem/physiol Actions
Anticonvulsant; causes hypothermia; prevents cardiac arrhythmia caused by electric stimulation of the atria or by aconitine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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