sodium 3-oxo-3H-phenoxazin-7-olate

• ChemBase ID: 133353
• Molecular Formular: C12H6NNaO3
• Molecular Mass: 235.17071
• Monoisotopic Mass: 235.02453734
• SMILES: c1cc2c(cc1[O-])oc1cc(=O)ccc1n2.[Na+]
• Canonical SMILES: [O-]c1ccc2c(c1)oc1c(n2)ccc(=O)c1.[Na+]
• InChI: InChI=1S/C12H7NO3.Na/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9;/h1-6,14H;/q;+1/p-1
• InChIKey: TYXBZZBYMSVFPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-oxo-3H-phenoxazin-7-olate
• IUPAC Traditional name: sodium 7-oxophenoxazin-3-olate
• Synonyms: 7-Hydroxy-3H-phenoxazin-3-one sodium salt; Resorufin sodium salt; Sodium Resorufin; Resorufin Sodium Salt, 90%

Database IDs

• CAS Number: 34994-50-8
• EC Number: 252-310-2
• MDL Number: MFCD00005037
• Beilstein Number: 174850
• PubChem SID: 24899360; 24853777; 162227630
• PubChem CID: 23693100

CALCULATED PROPERTIES

• Acid pKa: 6.3501706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7170193
• LogD (pH = 7.4): 0.71729475
• Log P: 1.7741894
• Molar Refractivity: 72.4749 cm^3
• Polarizability: 21.244955 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Dark Purple Solid
• Melting Point: >300 °C(lit.); >300°C
• Absorption Wavelength: λmax 573 nm

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Product Information

• Compostion: Dye content, 75%
• Description: Redox indicator
• Empirical Formula (Hill Notation): C12H6NNaO3

DETAILS

Sigma Aldrich - R3257

包装
5 g in glass bottle

Sigma Aldrich - 230154

Packaging
1 g in glass bottle

Toronto Research Chemicals - R146500

Resorufin is a pink fluorescent dye that is not fluorescent until activated by UV light. Resorufin is an anionic tricyclic dye.

REFERENCES

• Alderton, W., et al.: Biochem. J., 357, 593 (2001)
• Li, H., et al.: J. Biol. Chem., 1, 753 (2001)
• Ying, L., et al.: Cancer Res., 67, 1407 (2001)