4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile

• ChemBase ID: 105487
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: O=c1oc2c3CCCN4CCCc(cc2cc1C#N)c34
• Canonical SMILES: N#Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2
• InChIKey: LGDDFMCJIHJNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
• IUPAC Traditional name: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile; 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile
• Synonyms: Coumarin 337; COUMARIN 337

Database IDs

• CAS Number: 55804-68-7
• EC Number: 259-827-2
• MDL Number: MFCD00051332
• PubChem SID: 24864498; 162092826
• PubChem CID: 72654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6678073
• LogD (pH = 7.4): 2.672121
• Log P: 2.6721764
• Molar Refractivity: 76.852 cm^3
• Polarizability: 27.960884 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Absorption Wavelength: λmax 443 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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): C16H14N2O2

DETAILS

MP Biomedicals - 02190363

Laser Grade
Suitable for use as laser dye.
Warning: Causes irritation. Avoid contact with eyes, skin, clothing.

Sigma Aldrich - 393010

Application
Suitable as a laser dye