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41044-12-6 molecular structure
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7-(diethylamino)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one

ChemBase ID: 121824
Molecular Formular: C21H21N3O2
Molecular Mass: 347.41034
Monoisotopic Mass: 347.16337693
SMILES and InChIs

SMILES:
c1(c2c(=O)oc3c(c2)ccc(c3)N(CC)CC)nc2c(n1C)cccc2
Canonical SMILES:
CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC
InChI:
InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
InChIKey:
KZFUMWVJJNDGAU-UHFFFAOYSA-N

Cite this record

CBID:121824 http://www.chembase.cn/molecule-121824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(diethylamino)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2H-chromen-2-one
IUPAC Traditional name
7-(diethylamino)-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-2-one
Synonyms
7-(diethylamino)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one
3-(2-N-Methylbenzimidazolyl)-7-N,N-diethylaminocoumarin
Coumarin 515
Coumarin 30
7-diethylamino-3-(1-methyl-2-benzimidazolyl)coumarin
3-(2-N-甲基苯并咪唑基)-7-N,N-二乙基氨基香豆素
香豆素 515
香豆素 30
CAS Number
41044-12-6
EC Number
255-186-8
MDL Number
MFCD00051349
PubChem SID
24878875
162216177
PubChem CID
100335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 100335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1395154  LogD (pH = 7.4) 4.1603146 
Log P 4.1605864  Molar Refractivity 103.2109 cm3
Polarizability 39.967087 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225-229 °C(lit.) expand Show data source
Absorption Wavelength
λmax 413 nm expand Show data source
Fluorescence
λem 478 nm in ethanol (Lasing peak 510 nm, lasing range 492 - 550 nm (ethylene glycol), pump source Ar (458 nm)) 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
26-36 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
Purity
98% expand Show data source
Compostion
Dye content, 99% expand Show data source
Empirical Formula (Hill Notation)
C21H21N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546127 external link
Application
Laser dye
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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