sodium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase编号: 110106
• 分子式: C20H15N4NaO5S
• 平均质量: 446.41167
• 单一同位素质量: 446.06608488
• SMILES: [Na+].CC1=NN(C(=O)C1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-])c1ccccc1
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C20H16N4O5S.Na/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29;/h2-11,18,25H,1H3,(H,27,28,29);/q;+1/p-1
• InChIKey: FPSFKBGHBCHTOE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC传统名: potassium 3-hydroxy-4-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate; sodium 3-hydroxy-4-[(E)-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]naphthalene-1-sulfonate
• 别名: ERIOCHROME RED B; sodium 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo)-3-hydroxyNaphthalene-1-sulfonate

登记号

• CAS号: 3618-63-1
• EC号: 222-811-0
• PubChem SID: 162095929
• PubChem CID: 23664731

理论计算性质

• Acid pKa: -2.394179
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.096467
• LogD (pH = 7.4): 0.6214657
• Log P: 1.5883026
• 摩尔折射率: 109.0865 cm^3
• 极化性: 42.774384 Å^3
• 极化表面积: 134.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 05213770

MP Biomedicals Rare Chemical collection