sodium 2-hydroxybenzoate

• ChemBase ID: 1209
• Molecular Formular: C7H5NaO3
• Molecular Mass: 160.10257
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxybenzoate
• IUPAC Traditional name: sodium salicylate; potassium o-hydroxybenzoate
• Synonyms: 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; 2-羟基苯甲酸 钠盐; 水杨酸 钠盐; 水杨酸钠; 水杨酸钠

Database IDs

• CAS Number: 54-21-7
• EC Number: 200-198-0
• MDL Number: MFCD00002440
• Beilstein Number: 3732792
• Merck Index: 148332
• PubChem SID: 24899540; 24886327; 24899533; 24858983; 160964670
• PubChem CID: 16760658
• ATC CODE: N02BA04
• CHEMBL: 447868
• Chemspider ID: 5689
• DrugBank ID: DB01398
• KEGG ID: D00566
• Unique Ingredient Identifier: WIQ1H85SYP
• Wikipedia Title: Sodium_salicylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.208861 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.36
• LOG S: -0.52
• Solubility (Water): 4.81e+01 g/l

PROPERTIES

Physical Property

• Solubility: ~ 660 g/l at 20 °C in water
• Apperance: White crystals
• Melting Point: >300 °C(lit.); >300°C; 200 °C; 280-300°C
• Auto Ignition Point: > 250 °C
• Density: 2.0 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: Light Sensitive
• RTECS: VO5075000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38; R:22; R22, R36/37/38
• Safety Statements: 26; 26-36/37; S:36/37/39; S24/25, S26, S36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (NT); ≥99.5%; ≥99.5% (NT); 99%; 99.5-101.0% (calc. to the dried substance)
• Grade: Ph Eur; puriss. p.a.; purum; Reag. Ph. Eur.; ReagentPlus®; SAJ first grade; SAJ special grade
• Suitability: in accordance for appearance of solution; meets USP testing specifications
• Impurities: ≤0.001% heavy metals (as Pb); acidic reac. impurities, complies; sulfite or thiosulfate, complies
• Cation Traces: 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
• Antion Traces: chloride (Cl-): ≤100 mg/kg; chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): ≤500 mg/kg; sulfate (SO42-): ≤600 mg/kg
• Loss on Drying: ≤0.3% loss on drying, 105 °C; ≤0.5% loss on drying, 110 °C
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: HOC6H4COONa

DETAILS

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

Packaging
100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC