sodium 2-hydroxybenzoate

• ChemBase编号: 1209
• 分子式: C7H5NaO3
• 平均质量: 160.10257
• 单一同位素质量: 160.0136383
• SMILES: c1ccc(c(c1)C(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1O.[Na+]
• InChI: InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
• InChIKey: ABBQHOQBGMUPJH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-hydroxybenzoate
• IUPAC传统名: sodium salicylate; potassium o-hydroxybenzoate
• 别名: 2-羟基苯甲酸 钠盐; 水杨酸 钠盐; 水杨酸钠; 水杨酸钠; SODIUM SALICYLATE; 2-Hydroxybenzoic acid sodium salt; Salicylic acid sodium salt; Salsonin; Monosodium salicylatn; Sodium o-hydroxybenzoatn; Sodium 2-hydroxybenzoatn; Salicylic acid sodium saln; Monosodium 2-hydroxybenzoatn; Diuratin; [http://ChEMBL = 447868; Sodium 2-hydroxybenzoate; Salicylate-sodium; 2-Hydroxybenzoic acid; SALICYLIC ACID SODIUM SALT; Sodium salicylate; Natrii salicylas

登记号

• CAS号: 54-21-7
• EC号: 200-198-0
• MDL号: MFCD00002440
• Beilstein号: 3732792
• 默克索引号: 148332
• PubChem SID: 24899540; 24899533; 24858983; 160964670; 24886327
• PubChem CID: 16760658
• ATC码: N02BA04
• CHEMBL: 447868
• Chemspider ID: 5689
• DrugBank ID: DB01398
• KEGG ID: D00566
• 美国药典/FDA物质标识码: WIQ1H85SYP
• 维基百科标题: Sodium_salicylate

理论计算性质

JChem

• Acid pKa: 2.7897391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• 摩尔折射率: 46.1322 cm^3
• 极化性: 13.208861 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.36
• LOG S: -0.52
• 溶解度: 4.81e+01 g/l

分子性质

理化性质

• 溶解度: ~ 660 g/l at 20 °C in water
• 外观: White crystals
• 熔点: >300 °C(lit.); >300°C; 200 °C; 280-300°C
• 自燃点: > 250 °C
• 密度: 2.0 g/ml

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• 保存注意事项: Light Sensitive
• RTECS编号: VO5075000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-36; 22-36/37/38; R:22; R22, R36/37/38
• 安全公开号: 26; 26-36/37; S:36/37/39; S24/25, S26, S36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• 主要危害: Harmful
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335; H302-H319
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99%; ≥99.0% (NT); ≥99.5%; ≥99.5% (NT); 99%; 99.5-101.0% (calc. to the dried substance)
• 级别: Ph Eur; puriss. p.a.; purum; Reag. Ph. Eur.; ReagentPlus®; SAJ first grade; SAJ special grade
• 适用性: in accordance for appearance of solution; meets USP testing specifications
• 杂质: ≤0.001% heavy metals (as Pb); acidic reac. impurities, complies; sulfite or thiosulfate, complies
• 痕量阳离子: Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤10 mg/kg; K: ≤50 mg/kg; Mg: ≤25 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤25 mg/kg
• 痕量阴离子: chloride (Cl-): ≤100 mg/kg; chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): ≤500 mg/kg; sulfate (SO42-): ≤600 mg/kg
• 干燥失重: ≤0.3% loss on drying, 105 °C; ≤0.5% loss on drying, 110 °C
• 药典: testing & handling conforms to Pharmacopeia
• 线性分子式: HOC6H4COONa

详细说明

MP Biomedicals - 02156577

Sodium Salt
Crystalline
Purity: 99%

DrugBank - DB01398

• Drug Groups: approved
• Description: Sodium salicylate is a sodium salt of salicylic acid. It can be prepared from sodium phenolate and carbon dioxide under higher temperature and pressure.; ; It is used in medicine as an analgesic and antipyretic. Sodium salicylate also acts as non-steroidal anti-inflammatory drug (NSAID) and induces apoptosis in cancer cells. It is also potential replacement for aspirin for people sensitive to it.
• Indication: It is used in medicine as an analgesic and antipyretic. Sodium salicylate also acts as non-steroidal anti-inflammatory drug (NSAID)
• Pharmacology: Non-steroidal anti-inflammatory drugs such as Salicylate-sodium work by inhibiting the enzyme cyclooxygenase (COX), which converts arachidonic acid to prostaglandin H2 (PGH2). PGH2, in turn, is converted by other enzymes to several other prostaglandins (which are mediators of pain, inflammation, and fever)
• External Links: Wikipedia

Sigma Aldrich - S3007

包装
1 kg in poly bottle
5 kg in poly drum
500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 241350

包装
100 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC