8-(phenylamino)naphthalene-1-sulfonic acid

• ChemBase编号: 4051
• 分子式: C16H13NO3S
• 平均质量: 299.34432
• 单一同位素质量: 299.06161428
• SMILES: c1(cccc2cccc(S(=O)(=O)O)c12)Nc1ccccc1
• Canonical SMILES: OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1
• InChI: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
• InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(phenylamino)naphthalene-1-sulfonic acid
• IUPAC传统名: phenyl-peri acid; ANS
• 别名: Phenylperi acid; 8-Anilinonaphthalene-1-sulfonic acid; 8-(Phenylamino)naphthalene-1-sulfonic acid; 1-Anilino-8-Naphthalene Sulfonate; N-Phenyl peri acid; ANS; ANSA; 8-ANILINO-1-NAPHTHALENE SULFONIC ACID; 8-Anilino-1-naphthalenesulfonic acid; 8-anilino-1-Naphthalenesulfonic acid

登记号

• CAS号: 82-76-8
• EC号: 201-438-7
• MDL号: MFCD00003998
• Beilstein号: 1843887
• PubChem SID: 160967485; 46506849; 24890494
• PubChem CID: 1369
• CHEBI ID: 39708
• CHEMBL: 285527
• Chemspider ID: 1328
• DrugBank ID: DB04474
• KEGG ID: C11326
• 维基百科标题: 8-Anilinonaphthalene-1-sulfonic_acid

理论计算性质

JChem

• Acid pKa: -2.0288842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• 摩尔折射率: 81.6169 cm^3
• 极化性: 33.139984 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.54
• LOG S: -4.3
• 溶解度: 1.51e-02 g/l

分子性质

理化性质

• 熔点: 215- 217°C; 215-217 °C (dec.)(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Protect from light
• 德国WGK号: -; 3

产品相关信息

• 纯度: 95+%; 97%
• 杂质: <0.5% ethyl alcohol; <0.5% methyl alcohol; <1% acetone
• 线性分子式: C6H5NHC10H6SO3H

详细说明

MP Biomedicals - 02105633

Free Acid
Useful fluorescent probe for proteins on polyacrylamide gels.

DrugBank - DB04474

Drug information: experimental

Sigma Aldrich - A1028

包装
5, 25, 100 g in glass bottle