4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid

• ChemBase编号: 92853
• 分子式: C17H13NO8S2
• 平均质量: 423.41702
• 单一同位素质量: 423.00825838
• SMILES: N(=C\c1ccccc1O)/c1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccccc1/C=N/c1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C17H13NO8S2/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14/h1-9,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: DUCCKQSNXPFEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid; 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• IUPAC传统名: 4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid; 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• 别名: 4-Hydroxy-5-(salicylidene-amino)-2,7-naphthalenedisulfonic Acid; 4-Hydroxy-5-(salicylideneamino)-2,7-naphthalene disulphonic acid; Azomethine-H

登记号

• CAS号: 32266-60-7
• MDL号: MFCD00066536
• PubChem SID: 162079551
• PubChem CID: 5702781

理论计算性质

• Acid pKa: -3.241319
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• 摩尔折射率: 103.0446 cm^3
• 极化性: 40.445713 Å^3
• 极化表面积: 161.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Ammonium Hydroxide; n-Butanol; Water
• 外观: Orange Solid
• 熔点: >300°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Apollo Scientific Ltd - OR9650T

A highly sensitive reagent for testing boron

Toronto Research Chemicals - A965000

A highly sensitive reagent for testing boron.

参考文献

• Korenman, I.M.: Zh. Analit. Khimii, 2, 153 (1947)
• Capelle, R.: Analyt. Chim. Acta., 24, 555 (1947)
• Capelle, R.: Analyt. Chim. Acta., 25, 59 (1961)