6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 105483
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3
• InChI: InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3
• InChIKey: XHXMPURWMSJENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one; 6-methyl-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: coumarin 102
• Synonyms: 2,3,6,7-Tetrahydro-9-methyl-1H,5H-quinolizino(9,1-gh)coumarin; 8-Methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one; Coumarin 480; Coumarin 102; COUMARIN 102 LASER GRADE; 9-methyl-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-one; 2,3,6,7-四氢-9-甲基-1H,5H-喹嗪并(9,1-gh)香豆素; 8-甲基-2,3,5,6-四氢-1H,4H-11-氧杂-3a-氮杂-苯并(de)蒽-10-酮; 香豆素 480; 香豆素 102

Database IDs

• CAS Number: 41267-76-9
• EC Number: 255-285-6
• MDL Number: MFCD00041844
• Beilstein Number: 4818243
• PubChem SID: 24889205; 162093614; 24878877
• PubChem CID: 94517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1534402
• LogD (pH = 7.4): 3.159633
• Log P: 3.1597123
• Molar Refractivity: 76.0804 cm^3
• Polarizability: 28.111296 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C; 152-156 °C(lit.)
• Absorption Wavelength: λmax 390 nm
• Fluorescence: λem 466 nm in ethanol (Lasing peak 479 nm, lasing range 461 - 513 nm (methanol), pump source XeCl (308 nm)); λex 390 nm; λem 470 nm in methanol

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DJ3320000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: for fluorescence
• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C16H17NO2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02190351

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

Sigma Aldrich - 546151

Application
Laser dye
Packaging
100 mg in glass bottle

Sigma Aldrich - 89284

Application
Laser dye

REFERENCES

• Laser Focus , 9(3) : 35 (1973).
• Opt. Commun. , 7 : 248 (1973).