1-methyl-4-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 156797
• 分子式: C26H24N2O3S2
• 平均质量: 476.61036
• 单一同位素质量: 476.12283464
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(c2c1cccc2)/C=c\1/n(c2ccccc2s1)C
• Canonical SMILES: C[n+]1ccc(c2c1cccc2)/C=c/1\sc2c(n1C)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: ACOJCCLIDPZYJC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: thiazole orange(1+) tosylate
• 别名: 1-Methyl-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]quinolinium p-tosylate; Thiazole Orange

登记号

• CAS号: 107091-89-4
• MDL号: MFCD00192499
• PubChem SID: 162250934; 24864313; 24850398
• PubChem CID: 6438345

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6301829
• LogD (pH = 7.4): 0.6301829
• Log P: 0.6301829
• 摩尔折射率: 106.1972 cm^3
• 极化性: 37.47663 Å^3
• 极化表面积: 7.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble
• 熔点: 270 °C (dec.)(lit.)
• 紫外吸收波长: λmax 512 nm
• 荧光: λex 509 nm; λem 530 nm in 0.1 M phosphate pH 7.0 (if bound to ds DNA)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• 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: ≥98.0% (HPLC)
• 级别: for fluorescence
• 主要成分: Dye content, ~90%
• Empirical Formula (Hill Notation): C26H24N2O3S2

详细说明

Sigma Aldrich - 390062

包装
1 g in glass bottle
250 mg in glass bottle
Application
A fluorescent dye for reticulocyte analysis.1