7-ethoxy-3-oxo-3H-phenoxazin-10-ium-10-olate

• ChemBase ID: 168373
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1cc(cc2c1[n+](c1c(o2)cc(=O)cc1)[O-])OCC
• Canonical SMILES: CCOc1ccc2c(c1)oc1c([n+]2[O-])ccc(=O)c1
• InChI: InChI=1S/C14H11NO4/c1-2-18-10-4-6-12-14(8-10)19-13-7-9(16)3-5-11(13)15(12)17/h3-8H,2H2,1H3
• InChIKey: XWPCTJAXIHCATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3-oxo-3H-phenoxazin-10-ium-10-olate
• IUPAC Traditional name: 3-ethoxy-7-oxophenoxazin-10-ium-10-olate
• Synonyms: Resazurin Ethyl Ether; 7-Ethoxy-3H-phenoxazin-3-one 10-Oxide; 7-Ethoxyresorufin N-Oxide

Database IDs

• CAS Number: 3705-80-4
• PubChem SID: 162262505
• PubChem CID: 71316533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9202349
• LogD (pH = 7.4): 1.9202359
• Log P: 1.9202359
• Molar Refractivity: 80.9991 cm^3
• Polarizability: 25.754745 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane,
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - E892880

Resazurin derivative.