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

• ChemBase ID: 105486
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: CC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
• Canonical SMILES: CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
• InChIKey: JBPCDMSEJVCNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one; 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one; 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraen-4-one
• Synonyms: Coumarin 334; COUMARIN 334

Database IDs

• CAS Number: 55804-67-6
• EC Number: 259-826-7
• MDL Number: MFCD00051336
• PubChem SID: 24864497; 162092512
• PubChem CID: 72655

CALCULATED PROPERTIES

• Acid pKa: 18.367086
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7720883
• LogD (pH = 7.4): 2.7771218
• Log P: 2.7771864
• Molar Refractivity: 81.4238 cm^3
• Polarizability: 30.032972 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184 °C(lit.)
• Absorption Wavelength: λmax 452 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C17H17NO3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02190362

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

Sigma Aldrich - 393002

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