bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ4,10-phenothiazin-5-ylium) dichlorozinc dichloride

• ChemBase编号: 104130
• 分子式: C36H44Cl4N6S2Zn
• 平均质量: 832.09676
• 单一同位素质量: 828.11144016
• SMILES: [Cl-].[Cl-].CCNc1cc2[s+]c3c(cc(C)c(NCC)c3)nc2cc1C.CCNc1cc2[s+]c3c(cc(C)c(NCC)c3)nc2cc1C.Cl[Zn]Cl
• Canonical SMILES: CCNc1cc2[s+]c3cc(NCC)c(cc3nc2cc1C)C.CCNc1cc2[s+]c3cc(NCC)c(cc3nc2cc1C)C.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C18H22N3S.4ClH.Zn/c2*1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;;;;;/h2*7-10,19-20H,5-6H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: MCBJJSJOIVJYQY-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium) dichlorozinc dichloride; bis(3,7-bis(ethylamino)-2,8-dimethyl-5$l^{4},10-phenothiazin-5-ylium) dichlorozinc dichloride
• IUPAC传统名: bis(3,7-bis(ethylamino)-2,8-dimethyl-5λ^4,10-phenothiazin-5-ylium) zinc chloride dichloride; bis(3,7-bis(ethylamino)-2,8-dimethyl-5$l^{4},10-phenothiazin-5-ylium) zinc chloride dichloride
• 别名: Basic Blue 24; Methylene Blue N; New Methylene Blue N zinc chloride double salt; New Methylene Blue N; BASIC BLUE 24

登记号

• CAS号: 6586-05-6
• EC号: 229-516-6
• MDL号: MFCD00078135
• PubChem SID: 24852036; 24886368; 162091413
• PubChem CID: 18531112
• Color Index Number: 52030

理论计算性质

• Acid pKa: 19.662039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1163955
• LogD (pH = 7.4): 3.0836668
• Log P: 3.083231
• 摩尔折射率: 98.0859 cm^3
• 极化性: 38.080128 Å^3
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >240 °C (dec.)(lit.)
• 紫外吸收波长: λmax 591 nm; λmax 630 nm (2nd)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: 36/37/38; R:15-17-58
• 安全公开号: 26-36; S:7/8-61
• 美国ERG指导号: 171
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: Dye Content ~90%
• 级别: for microscopy
• 主要成分: Dye content, 90%
• 线性分子式: C18H22N3SCl · 1/2ZnCl2
• Empirical Formula (Hill Notation): C18H22ClN3S · 0.5ZnCl2

详细说明

MP Biomedicals - 02154812

C.I. 52030
Zinc Chloride Double Salt
Dye content: ~ 90%

Sigma Aldrich - 202096

包装
10 g in glass bottle