3-(1H-1,3-benzodiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 105482
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2[nH]1
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
• InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-7-(diethylamino)chromen-2-one
• Synonyms: Coumarin 7; 3-(2-Benzimidazolyl)-7-(diethylamino)coumarin; 3-(1H-benzo[d]imidazol-2-yl)-7-(diethylamino)-2H-chromen-2-one; 3-( (1H)-Benzimidazol-2-yl)-7-(diethylamino)-(2H)-1-benzopyran-2-one; COUMARIN 7

Database IDs

• CAS Number: 27425-55-4
• EC Number: 248-451-4
• MDL Number: MFCD00051348
• PubChem SID: 24865913; 162092143
• PubChem CID: 94381

CALCULATED PROPERTIES

• Acid pKa: 8.75514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9155476
• LogD (pH = 7.4): 3.9202316
• Log P: 3.9369102
• Molar Refractivity: 98.3142 cm^3
• Polarizability: 38.204407 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-237 °C(lit.)
• Absorption Wavelength: λmax 438 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-38
• 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%
• Empirical Formula (Hill Notation): C20H19N3O2

DETAILS

MP Biomedicals - 02190348

Laser Grade
Suitable for use as laser dye.
Efficient laser dye for pulsed and CW operation.

Sigma Aldrich - 416541

Application
Suitable as a laser dye
Packaging
100 mg in glass bottle

REFERENCES

• Opt. Commun. , 7 : 248 (1973).