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

• ChemBase ID: 105485
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: CCOC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
• Canonical SMILES: CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3
• InChIKey: VMJKUPWQKZFFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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-carboxylate; ethyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
• IUPAC Traditional name: coumarin 314
• Synonyms: 2,3,5,6-1H,4H-Tetrahydro-9-carbethoxyquinolizino-[9,9a,1-gh]coumarin; Coumarin 504; Coumarin 314; ethyl 11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate; COUMARIN 314

Database IDs

• CAS Number: 55804-66-5
• EC Number: 259-825-1
• MDL Number: MFCD00051334
• PubChem SID: 162092812; 24864155
• PubChem CID: 72653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1791184
• LogD (pH = 7.4): 3.1835396
• Log P: 3.1835961
• Molar Refractivity: 87.3904 cm^3
• Polarizability: 32.581192 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C(lit.); 146.22-147.36 °C(lit.)
• Absorption Wavelength: λmax 436 nm; λmax 437 nm in ethanol

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, 97%
• Empirical Formula (Hill Notation): C18H19NO4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02190361

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

Sigma Aldrich - 392995

Application
Laser dye.
Suitable as a laser dye
Packaging
100, 500 mg in glass bottle