3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

• ChemBase编号: 103089
• 分子式: C17H14N2O5S
• 平均质量: 358.36846
• 单一同位素质量: 358.06234256
• SMILES: Cc1cc(/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)O)c(O)cc1
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O
• InChI: InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
• InChIKey: VBRNLOQCBCPPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid; 3-hydroxy-4-[(E)-2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid
• IUPAC传统名: calmagite
• 别名: 钙镁试剂, 指示剂级; 3-Hydroxy-4-(2-hydroxy-5-methyl-phenylazo)-1-naphthalenesulfonic acid; 1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid; CALMAGITE; 3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)naphthalene-1-sulfonic acid; Calmagite; 3-Hydroxy-4-(2-hydroxy-5-methylphenylazo)-1-naphthalenesulfonic acid; Calmagite, indicator grade; 3-hydroxy-4-(6-hydroxy-m-tolylazo)Naphthalene-1-sulfonic acid

登记号

• CAS号: 3147-14-6
• EC号: 221-563-0
• MDL号: MFCD00011656
• Beilstein号: 708596
• 默克索引号: 141718
• PubChem SID: 162089813; 24892461
• PubChem CID: 5483111
• Chemspider ID: 21159783
• 维基百科标题: Calmagite

理论计算性质

• Acid pKa: -2.4549575
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.067137
• LogD (pH = 7.4): 1.5703545
• Log P: 2.4063923
• 摩尔折射率: 96.4527 cm^3
• 极化性: 36.641953 Å^3
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Red to black crystals
• 熔点: >330°C; 330 °C(lit.); 330°C
• 紫外吸收波长: λmax 602 nm
• 气味: Phenolic odor

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: May emit ammonia, oxides of sulfur, oxides of nitrogen, and oxides of carbon.
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... MPL(4352)

产品相关信息

• 纯度: 97%
• 级别: indicator for metal titration; indicator grade
• 适用性: passes test for change; passes test for suitable for metal definition
• 线性分子式: HOC10H5[N=NC6H3(OH)CH3]SO3H

详细说明

MP Biomedicals - 05207823

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150546

Reagent for determination of calcium and magnesium in biological materials.

Sigma Aldrich - C204

Application
Used as an indicator in the titration of calcium or magnesium with EDTA.
Used for the determination of magnesium in biological materials.1
包装
10, 25 g in glass bottle

Sigma Aldrich - 31822

Application
Used as an indicator in the titration of calcium or magnesium with EDTA.

参考文献

• Indicator for complexometric determination of lanthanides: Anal. Chim. Acta, 106, 401 (1979).