基本情報
- CAS
87-28-5- 標準SMILES
O=C(OCCO)c1ccccc1O- InChIKey
LVYLCBNXHHHPSB-UHFFFAOYSA-N- 分子式
- C9H10O4
- 平均分子量
- 182.17 g/mol
- 単同位体質量
- 182.0579088
概要
2-hydroxyethyl salicylate is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol. It is a primary alcohol, a member of salicylates and a member of phenols. It is functionally related to a salicylic acid and an ethylene glycol.
名称と識別子
- 優先名称
- Glycol Salicylate
- IUPAC
- 2-hydroxyethyl 2-hydroxybenzoate
- 現地名
- エチレン グリコール モノサリチラート
- 英語名
- 2-Hydroxyethyl salicylate
- 分子式
- C9H10O4
- 分子量
- 182.17
名称と別名
2-Hydroxyethyl salicylate87-28-52-Hydroxyethyl 2-hydroxybenzoateGLYCOL SALICYLATEEthylene glycol monosalicylateGlycol monosalicylatehydroxyethyl salicylateEthylene glycol salicylateBenzoic acid, 2-hydroxy-, 2-hydroxyethyl ester2-Hydroxybenzoic acid 2-hydroxyethyl esterSalicylic acid, 2-hydroxyethyl esterDTXSID4048987
名称をさらに表示
エチレン グリコール モノサリチラートグリコールサリチラートグリサールサリチル酸エチレングリコールエチレングリコールモノサリチラートサリメント2-ヒドロキシ安息香酸2-ヒドロキシエチルスピロサールサリチル酸2-ヒドロキシエチルグリコールモノサリチラートサリチル酸2‐ヒドロキシエチルサリチル酸グリコール (JAN)2-ヒドロキシエチル 2-ヒドロキシベンゾアートGLYSALClemastine Impurity 7Mono Ethylene Glycol SalicylateGL 7SarocolmonosaLSpirosal
2-hydroxyethyl 2-oxidanylbenzoate3I1VBB7AXHNSC-720972-Hydroxybenzoic acid, 2-hydroxyethyl esterDTXCID4028913CHEBI:86541RefChem:663897ethyleneglycolmonosalicylic acid ester
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 169
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsUv absorber
物理化学的性質
- 融点
- 25 °C · 25°C
- 沸点
- 166 °C13 · 166 °C13 mm Hg(lit.)
- 比重(密度)
- 1.244 g/mL · 1.244 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.0001 hPa · 0.0001 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.548(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 13.1 g/リットル · 13.1g/リットル
- 外見
- 油性液体または低融点固体
- 酸解離定数(Pka)
- 8 · 8.00±0.30(Predicted)
- 比重
- 1.244 · 1.244 (20/4℃)
- 色
- 無色
- PH
- 4 · 4.0 (13.1g/l, H2O, 20℃)
- Merck
- 14 · 14,4499
- BRN
- 2255685 · 2255685
- 化粧品成分の機能
- 紫外線吸収剤
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester
Glycol salicylate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: 1380 mg/kg
- hs_code
- 2918 23 00
- risk_code
- 22
- 化審法
- (3)-1623, (9)-1496
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 44
- 自然発火温度
- 441 °C DIN 51794
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Protein BindingThe plasma protein binding of salicylic acid is concentration-dependent and subject to pronounced interindividual differences.
Pharmacodynamics
Temporarily relieves minor to moderate aches and pains. Works with ingredients such as menthol, which has counter-irritant properties. Counter-irritants are externally applied, and lead to irritation or mild inflammation of the skin to relieve pain in muscles or joints by reducing inflammation in deeper adjacent structures. Counter-irritants relieve pain by disrupting the brain from receiving pain signals resulting from conditions such as osteoarthritis (OA) or injuries such as sprains or strains. These agents may cause vasodilatation or skin irritation, leading to a false sensation of heat or warmth.
Mechanism of Action
Similar to other salicylates. Salicylates and other analgesics and anti-inflammatory drugs, particularly the non-steroidal anti-inflammatory drugs (NSAID) mainly used in rheumatology, inhibit cyclooxygenase, therefore reducing prostaglandin synthesis.
Biological Half-LifeThe serum half-life of [DB00945], a similar salicylate, is 20 min.
Metabolism/Metabolites
The metabolism of glycol salicylate is similar to that of [DB00945] at other salicylates. Metabolism of salicylic acid occurs through glucuronide formation (to produce salicyl acyl glucuronide and salicyl phenolic glucuronide), conjugation with glycine (to produce salicyluric acid), and oxidation to gentisic acid. The rate of formation of salicyl phenolic glucuronide and salicyluric acid are readily saturated at low salicylic acid concentrations and their formation is described by Michaelis-Menten kinetics. The larger the dose administered, the longer it will take to reach steady-state concentrations of salicylates. There is also evidence that enzyme induction of salicyluric acid formation occurs during the metabolism of salicylates.
Absorption, Distribution and Excretion
Salicylate absorption follows first-order kinetics with an absorption half-life ranging from 5 to 16 minutes.
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