disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate

• ChemBase编号: 103138
• 分子式: C20H12N2Na2O7S2
• 平均质量: 502.42802
• 单一同位素质量: 501.9881313
• SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1c2ccccc2ccc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1cccc3c1cccc3)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: FUGCXLNGEHFIOA-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• IUPAC传统名: disodium 7-hydroxy-8-[(E)-2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; dipotassium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-1,3-disulfonate
• 别名: Crystal Ponceau 6R; Acid Red 44; Brilliant Crystal Scarlet; Crystal Scarlet; Ponceau 6R; CRYSTAL PONCEAU 6R; Crystal Ponceau 6R; Ponceau 6R

登记号

• CAS号: 2766-77-0
• EC号: 220-441-4
• MDL号: MFCD00013279
• PubChem SID: 162090322; 24892265
• PubChem CID: 9577452
• Color Index Number: 16250
• E编码: E126

理论计算性质

• Acid pKa: -2.8625836
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.33645332
• LogD (pH = 7.4): -0.3364745
• Log P: 0.3326709
• 摩尔折射率: 114.2599 cm^3
• 极化性: 46.171215 Å^3
• 极化表面积: 159.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: > 300°C; >300 °C(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... PTPN1(5770), PTPRF(5792)

产品相关信息

• 纯度: ≥98.0% (HPLC); Dye Content ~80%
• 级别: analytical standard
• Empirical Formula (Hill Notation): C20H12N2Na2O7S2

详细说明

MP Biomedicals - 02150732

C.I. 16250
Dye Content: ~ 80%