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15776-59-7 molecular structure
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3-[2-(diethylamino)ethyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrochloride

ChemBase ID: 145806
Molecular Formular: C16H22ClNO3
Molecular Mass: 311.80378
Monoisotopic Mass: 311.12882125
SMILES and InChIs

SMILES:
CCN(CC)CCc1c(c2ccc(cc2oc1=O)O)C.Cl
Canonical SMILES:
CCN(CCc1c(=O)oc2c(c1C)ccc(c2)O)CC.Cl
InChI:
InChI=1S/C16H21NO3.ClH/c1-4-17(5-2)9-8-14-11(3)13-7-6-12(18)10-15(13)20-16(14)19;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H
InChIKey:
RLJNKMCFVQMDFR-UHFFFAOYSA-N

Cite this record

CBID:145806 http://www.chembase.cn/molecule-145806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(diethylamino)ethyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrochloride
IUPAC Traditional name
3-[2-(diethylamino)ethyl]-7-hydroxy-4-methylchromen-2-one hydrochloride
Synonyms
3-[2-(Diethylamino)ethyl]-7-hydroxy-4-methylcoumarin hydrochloride
3-[2-(二乙氨基)乙基]-7-羟基-4-甲基香豆素 盐酸盐
CAS Number
15776-59-7
EC Number
239-872-4
MDL Number
MFCD00006855
PubChem SID
24851169
162240008
PubChem CID
5731423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5731423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.755176  H Acceptors
H Donor LogD (pH = 5.5) -0.50774026 
LogD (pH = 7.4) 1.0112216  Log P 1.31073 
Molar Refractivity 79.9223 cm3 Polarizability 30.716402 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
284-287 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Salt Data
HCl expand Show data source
Empirical Formula (Hill Notation)
C16H21NO3 · HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 188611 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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