2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid

• ChemBase编号: 158606
• 分子式: C23H29N3O8S
• 平均质量: 507.55666
• 单一同位素质量: 507.1675359
• SMILES: Cc1ccc(c(c1)/N=N/c1c2ccccc2c(cc1O)S(=O)(=O)O)O.C(CO)N(CCO)CCO
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O)O.OCCN(CCO)CCO
• InChI: InChI=1S/C17H14N2O5S.C6H15NO3/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;8-4-1-7(2-5-9)3-6-10/h2-9,20-21H,1H3,(H,22,23,24);8-10H,1-6H2
• InChIKey: NOCQPFRKSJKVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 3-hydroxy-4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]naphthalene-1-sulfonic acid
• IUPAC传统名: calmagite; triethanolamine
• 别名: 1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid; Calmagite triethanolammonium salt

登记号

• CAS号: 91698-30-5
• PubChem SID: 162252742
• PubChem CID: 9577849

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: 9
• 里宾斯基五规则: false

分子性质

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

• 主要成分: Dye content, ~90%
• Empirical Formula (Hill Notation): C17H14N2O5S · C6H15NO3

详细说明

Sigma Aldrich - C6634

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