potassium 4-acetamidophenyl sulfate

• ChemBase编号: 154281
• 分子式: C8H8KNO5S
• 平均质量: 269.31612
• 单一同位素质量: 268.97602504
• SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H9NO5S.K/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13;/h2-5H,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
• InChIKey: AJYPYWFCUWHZMZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-acetamidophenyl sulfate
• IUPAC传统名: potassium 4-acetamidophenyl sulfate
• 别名: Acetaminophen sulfate 磷酸盐; 4-Acetamidophenol sulfate ester potassium salt; N-(4-Sulfoxyphenyl)acetamide monopotassium salt; Acetaminophen sulfate potassium salt; Paracetamol sulfate potassium salt; N-[4-(Sulfooxy)phenyl]acetamide Monopotassium Salt; 4-Hydroxyacetanilide Sulfate Potassium Salt; PCM-S Potassium Salt; Paracetamol Sulfate Potassium Salt; Potassium N-Acetyl-p-aminophenyl Sulfate; 4-Acetaminophen Sulfate Potassium Salt

登记号

• CAS号: 32113-41-0
• MDL号: MFCD01631667
• PubChem SID: 162248420
• PubChem CID: 23676820

理论计算性质

• Acid pKa: -2.1612487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.944319
• LogD (pH = 7.4): -1.9443213
• Log P: 0.43207753
• 摩尔折射率: 51.772 cm^3
• 极化性: 20.555794 Å^3
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Light-Tan Solid; white to off-white solid
• 熔点: 163 °C; 220-222°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37/38-41-43
• 安全公开号: 26-36/37/39
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H317-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C8H8KNO5S

详细说明

Sigma Aldrich - UC448

Biochem/physiol Actions
Phase II metabolite of paracetamol.
Other Notes
Occasionally, it may be necessary to supply as the sodium salt

Toronto Research Chemicals - A161230

A metabolite of 4-Acetaminophen (Paracetamol) as blood platelet aggregation inhibitor.

参考文献

• Lloyd, A., et al.: Biochim. Biophys. Acta., 52, 413 (1961)
• Purohit, A., et al.: J. Steroid Biochem. Mol. Biol., 86, 423 (1961)
• Winum, J., et al.: J. Med. Chem., 46, 2197 (1961)