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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 41044-12-6
• EC Number: 255-186-8
• MDL Number: MFCD00051349
• PubChem SID: 162216177; 24878875
• PubChem CID: 100335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1395154
• LogD (pH = 7.4): 4.1603146
• Log P: 4.1605864
• Molar Refractivity: 103.2109 cm^3
• Polarizability: 39.967087 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-229 °C(lit.)
• Absorption Wavelength: λmax 413 nm
• Fluorescence: λem 478 nm in ethanol (Lasing peak 510 nm, lasing range 492 - 550 nm (ethylene glycol), pump source Ar (458 nm))

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C21H21N3O2

DETAILS

Sigma Aldrich - 546127

Application
Laser dye
Packaging
100 mg in glass bottle