Nile Blue A supplier | CasNO.3625-57-8

Name
CI 51180
EINECS 222-832-5
CAS No. 3625-57-8
Density
Solubility Soluble in ethanol, and water (50 g/L) at 25°C.
Melting Point >300 °C (dec.)(lit.)
Formula C₄₀H₄₀N₆O₆S
Boiling Point 487.9 °C at 760 mmHg
Molecular Weight 732.86
Flash Point 248.8 °C
Transport Information
Appearance dark green to black powder
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Nile Blue sulfate;5H-Benzo(a)phenazoxazine, 9-(diethylamino)-5-imino-, sulfate (2:1);Bis(5-amino-9-(diethylamino)benzo(a)phenoxazin-7-ium) sulphate;Benzo[a]phenoxazin-7-ium,5-amino-9- (diethylamino)-,sulfate (2:1);
PSA 198.76000
LogP 7.86520

Synthetic route

: 64-17-5
ethanol

: 3625-57-8
nile blue A

: 3225-29-4, 106-51-4
p-benzosemiquinone radical anion

Conditions

Conditions	Yield
at 25℃; Equilibrium constant; pH 8.3;

: 3625-57-8
nile blue A

: Nile blue sulfate

Conditions

Conditions	Yield
With potassium bromate; sulfuric acid at 25℃; Kinetics; Further Variations:; Reagents; concentration dependence;

Nile Blue A Specification

The Nile Blue A, with the CAS registry number 3625-57-8 and EINECS registry number 222-832-5, has the systematic name of bis[9-(diethylamino)-5H-benzo[a]phenoxazin-5-iminium] sulfate. It is a kind of dark green to black powder which is irritant to people, so while dealing with this chemical, you should not breathe dust and then try to avoid contact with skin and eyes. And the molecular formula of the chemical is C₄₀H₄₀N₆O₆S.

The characteristics of Nile Blue A are as followings: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 146.21; (6)ACD/BCF (pH 7.4): 159.97; (7)ACD/KOC (pH 5.5): 1202.37; (8)ACD/KOC (pH 7.4): 1315.54; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.84 Å²; (13)Flash Point: 248.8 °C; (14)Enthalpy of Vaporization: 75.38 kJ/mol; (15)Boiling Point: 487.9 °C at 760 mmHg; (16)Vapour Pressure: 1.14E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]S([O-])(=O)=O.N=1c4c(OC=3C=1c2ccccc2\C(=[NH2+])\C=3)cc(cc4)N(CC)CC.N=2c4ccc(N(CC)CC)cc4O\C\3=CC(=[NH2+])/c1ccccc1C=2/3
(2)InChI: InChI=1/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)
(3)InChIKey: QIRDPEPUXNCOLD-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 500mg/kg (500mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 46, 1952.
mouse	LDLo	intravenous	27mg/kg (27mg/kg)		Toxicology and Applied Pharmacology. Vol. 44, Pg. 225, 1978.

Product Name

CI 51180

Synthetic route

Nile Blue A Specification

Related Products

Hot Products