bis(3-amino-7-(diethylamino)-2-methyl-5λ4,10-phenoxazin-5-ylium); tetrachlorozincdiuide

• ChemBase ID: 155220
• Molecular Formular: C34H40Cl4N6O2Zn
• Molecular Mass: 771.9124
• Monoisotopic Mass: 768.12582727
• SMILES: CCN(CC)c1ccc2c(c1)[o+]c1cc(c(cc1n2)C)N.CCN(CC)c1ccc2c(c1)[o+]c1cc(c(cc1n2)C)N.Cl[Zn-2](Cl)(Cl)Cl
• Canonical SMILES: Cl[Zn-2](Cl)(Cl)Cl.CCN(c1ccc2c(c1)[o+]c1c(n2)cc(c(c1)N)C)CC.CCN(c1ccc2c(c1)[o+]c1c(n2)cc(c(c1)N)C)CC
• InChI: InChI=1S/2C17H20N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10H,4-5,18H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: SIHASHFMDFXGSX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-amino-7-(diethylamino)-2-methyl-5λ^4,10-phenoxazin-5-ylium); tetrachlorozincdiuide
• IUPAC Traditional name: bis(3-amino-7-(diethylamino)-2-methyl-5λ^4,10-phenoxazin-5-ylium); tetrachlorozincdiuide
• Synonyms: Brilliant Blue C; Brilliant Cresyl blue; Brilliant Cresyl Blue ALD; Brilliant Cresyl blue; Brilliant Cresyl blue solution; 亮甲酚蓝; 亮甲酚蓝 溶液

Database IDs

• CAS Number: 81029-05-2
• EC Number: 200-578-6; 279-675-0
• MDL Number: MFCD00148901
• Beilstein Number: 6035110; 5690713
• PubChem SID: 24888521; 24891836; 162249358
• PubChem CID: 20841696
• Color Index Number: 51010

CALCULATED PROPERTIES

• Acid pKa: 18.80907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.075349
• LogD (pH = 7.4): 4.0754747
• Log P: 4.075476
• Molar Refractivity: 87.3805 cm^3
• Polarizability: 34.468346 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 233-236 °C(lit.)
• Flash Point: 15 °C; 59 °F
• Density: 0.808 g/mL at 20 °C
• Absorption Wavelength: λmax 622 nm

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; 36/37/38
• Safety Statements: 26-36; 7-16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225; H315-H319-H335
• GHS Precautionary statements: P210; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2

Product Information

• Concentration: 0.3 % (w/v) in ethanol
• Grade: certified by the Biological Stain Commission; for microscopy; for microscopy (Vit.)
• Compostion: dye ( C.I. 51010), 0.3 % (w/v) (in ethanol); Dye content, ≥50%; Dye content, ≥60%; Dye content, 40%
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C17H20N3OCl · 1/2ZnCl2
• Empirical Formula (Hill Notation): C17H20ClN3O · 0.5ZnCl2

DETAILS

Sigma Aldrich - B5388

Packaging
10 g in glass bottle
Suitability
Certified as a supravital stain for reticulocytes.

Sigma Aldrich - 16035

Other Notes
Staining of immature red cells and platelets1

Sigma Aldrich - 16028

Analysis Note
λmax. ～622 nm, E(1%,1 cm) ～1500-1700 (50% Ethanol)

Sigma Aldrich - 860867

Packaging
10, 25 g in glass bottle