4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid

• ChemBase ID: 105489
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: OC(=O)c1cc2cc3c4N(CCC3)CCCc4c2oc1=O
• Canonical SMILES: OC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
• InChIKey: KCDCNGXPPGQERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,5,7,9(17)-tetraene-5-carboxylic acid; 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-carboxylic acid
• IUPAC Traditional name: coumarin 343
• Synonyms: COUMARIN 343; Coumarin 343

Database IDs

• CAS Number: 55804-65-4
• EC Number: 259-824-6
• MDL Number: MFCD00051335
• PubChem SID: 24864499; 162092514
• PubChem CID: 108770

CALCULATED PROPERTIES

• Acid pKa: 3.1689186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5319155
• LogD (pH = 7.4): -0.9005518
• Log P: 1.7373981
• Molar Refractivity: 77.8727 cm^3
• Polarizability: 28.666643 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C(lit.)
• Absorption Wavelength: λmax 443 nm

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, 97%
• Empirical Formula (Hill Notation): C16H15NO4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02190367

Laser Grade
Suitable for use as laser dye.

Sigma Aldrich - 393029

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