3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 158634
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1cc(=O)oc2c1cc1c3c2CCCN3CCC1
• Canonical SMILES: O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3
• InChI: InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2
• InChIKey: MZSOXGPKUOAXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• Synonyms: 2,3,5,6-1H,4H-Tetrahydroquinolizino[9,9a,1-gh]coumarin; Coumarin 6H

Database IDs

• CAS Number: 58336-35-9
• EC Number: 261-213-4
• MDL Number: MFCD00227485
• PubChem SID: 162252770; 24878876
• PubChem CID: 94022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8531432
• LogD (pH = 7.4): 2.8602269
• Log P: 2.8603177
• Molar Refractivity: 71.7984 cm^3
• Polarizability: 26.270748 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)
• Absorption Wavelength: λmax 394 nm
• Fluorescence: λem 476 nm in ethanol (Lasing peak 491nm, lasing range 463 - 522 nm (ethanol), pump source XeCl (308nm))

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C15H15NO2

DETAILS

Sigma Aldrich - 546135

Features and Benefits
Laser dye
Packaging
100 mg in glass bottle