ammonium 2,4,6,8-tetrabromo-3-oxo-3H-phenoxazin-7-olate

• ChemBase ID: 104219
• Molecular Formular: C12H6Br4N2O3
• Molecular Mass: 545.80364
• Monoisotopic Mass: 541.71119006
• SMILES: [NH4+].[O-]c1c(Br)c2c(cc1Br)nc1cc(Br)c(=O)c(Br)c1o2
• Canonical SMILES: Brc1cc2nc3cc(Br)c(=O)c(c3oc2c(c1[O-])Br)Br.[NH4+]
• InChI: InChI=1S/C12H3Br4NO3.H3N/c13-3-1-5-11(7(15)9(3)18)20-12-6(17-5)2-4(14)10(19)8(12)16;/h1-2,18H;1H3
• InChIKey: FSPQQBZXXZWDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2,4,6,8-tetrabromo-3-oxo-3H-phenoxazin-7-olate
• IUPAC Traditional name: ammonium 2,4,6,8-tetrabromo-7-oxophenoxazin-3-olate
• Synonyms: Resorcin Blue; C.I. 51400; LACMOID

Database IDs

• CAS Number: 33869-21-5
• PubChem SID: 162091428
• PubChem CID: 9828885

CALCULATED PROPERTIES

• Acid pKa: 3.7211688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2133174
• LogD (pH = 7.4): 3.0022767
• Log P: 4.962682
• Molar Refractivity: 102.9391 cm^3
• Polarizability: 33.439198 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~60%

DETAILS

MP Biomedicals - 02155159

C.I. 51400 (Resorcin Blue) Dye content: ~ 60% pH 4.4 (red) - pH 6.4 (blue)