CAS No.12221-69-1,BASIC RED 46 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	12221-69-1
Name:	BASIC RED 46

Formula:	C₁₈H₂₃BrN₆
Molecular Weight:	403.3194
Synonyms:	1H-1,2,4-Triazolium,1,4-dimethyl-5-[[4-[methyl(phenylmethyl)amino]phenyl]azo]-, bromide (9CI);Astrazon Red FBL;C.I. Basic Red 46;Cationic Red GRL;Cationic Red SD-GRL;Cationic Red X-GRL;Estrol Red N-GSL;Kayacryl Red GRL;Kayacryl Red GRL-ED;KayacrylRed GRL-N;Maxilon Red GRL;Maxilon Red GRL Pearls;Synacril Red G;
Boiling Point:	470.8 °C at 760 mmHg
Flash Point:	238.5 °C
Appearance:	Dark red powder
PSA:	46.80000
LogP:	3.78030

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Specification

The 4H-1,2,4-Triazolium,1,4-dimethyl-5-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, bromide(1:1), with the CAS registry number 12221-69-1, has the systematic name of 5-[(E)-{4-[benzyl(methyl)amino]phenyl}diazenyl]-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-1-ium bromide. It is a kind of dark red powder, and belongs to the product category of Dyes and Pigments. And the molecular formula of the chemical is C₁₈H₂₃BrN₆.

The characteristics of 4H-1,2,4-Triazolium,1,4-dimethyl-5-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, bromide(1:1) are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 8.69; (7)ACD/KOC (pH 5.5): 8.01; (8)ACD/KOC (pH 7.4): 93.19; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.56 Å²; (13)Flash Point: 238.5 °C; (14)Enthalpy of Vaporization: 73.34 kJ/mol; (15)Boiling Point: 470.8 °C at 760 mmHg; (16)Vapour Pressure: 4.93E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Br-].N(=N/C1N(\C=N/[NH+]1C)C)\c3ccc(N(Cc2ccccc2)C)cc3
(2)InChI: InChI=1/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H/b21-20+;
(3)InChIKey: GHENLFTVASFMFP-ANVLNOONBO