7-(ethylamino)-4,6-dimethyl-2H-chromen-2-one

• ChemBase ID: 13848
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(cc(c(c1)NCC)C)c(cc(=O)o2)C
• Canonical SMILES: CCNc1cc2oc(=O)cc(c2cc1C)C
• InChI: InChI=1S/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3
• InChIKey: QZXAEJGHNXJTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(ethylamino)-4,6-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(ethylamino)-4,6-dimethylchromen-2-one
• Synonyms: 7-Ethylamino-4,6-dimethyl-chromen-2-one; 4,6-Dimethyl-7-(ethylamino)coumarin; COUMARIN 2; 4,6-二甲基-7-(乙基氨基)香豆素

Database IDs

• CAS Number: 26078-25-1
• MDL Number: MFCD00006860
• PubChem SID: 160977155
• PubChem CID: 96929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.406186
• LogD (pH = 7.4): 2.4255097
• Log P: 2.4257617
• Molar Refractivity: 65.8142 cm^3
• Polarizability: 24.122656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H15NO2
• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 02190345

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

Sigma Aldrich - D157503

Application
Suitable as laser dye

REFERENCES

• Opt. Commun., 7: 248 (1973).
• • F.P. Schafer, Ed., Dye Lasers, Springer, Berlin, (1973).