2-ヒドロキシ-3-イソプロピル安息香酸

3-Isopropylsalicylic acid

HCID 201887

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7053-88-5
標準SMILES: CC(C)c1cccc(C(=O)O)c1O
InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

概要

structure in first source

名称と識別子

優先名称: 3-Isopropylsalicylic acid
IUPAC: 2-hydroxy-3-propan-2-ylbenzoic acid
現地名: 2-ヒドロキシ-3-イソプロピル安息香酸
英語名: 2-HYDROXY-3-ISOPROPYLBENZOIC ACID
分子式: C10H12O3
分子量: 180.2

名称と別名

3-Isopropylsalicylic acidRefChem:4731302-Hydroxy-3-isopropylbenzoic acid7053-88-52-hydroxy-3-propan-2-ylbenzoic acidSalicylic acid, 3-isopropyl-MFCD00075272BRN 20966182-Hydroxy-3-isopropyl-benzoic acidSCHEMBL39140CHEMBL54049DTXSID30220799

名称をさらに表示

3-イソプロピルサリチル酸2-ヒドロキシ-3-イソプロピル安息香酸3-isopropyl-salicylicaci2-hydroxy-3-propan-2-ylbenzoicaci2-Hydroxy-3-isopropylbenzoic acid 98%

BDBM50409546AKOS0091579692-Hydroxy-3-(1-methylethyl)benzoesaure2-Hydroxy-3-isopropylbenzoic acid, 98%BS-481722-hydroxy-3-(propan-2-yl)benzoic acidBenzoic acid, 2-hydroxy-3-(1-methylethyl)-A836914

データベース識別子

CAS: 7053-88-5
PubChem CID: 201887
DTXSID: DTXSID30220799
ChEMBL: CHEMBL54049
EC Number: 625-384-2
Nikkaji: J408.460H

物性

構造計算による物性

XLogP: 3.6
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 189

物理化学的性質

融点: 73 · 73-75 °C(lit.)
沸点: 301.6 · 301.6±35.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.03 · 3.03±0.10(Predicted)
外見: solid
InChI: InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(C)C)=C1O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: VO4378000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36

化学と産業

応用分野 · 2 件

使用2-Hydroxy-3-isopropylbenzoic acid may be used in the preparation of 3-isopropylgentisic acid.

一般的な説明2-Hydroxy-3-isopropylbenzoic acid is an analog of general anesthetic compound, propofol (2,6-diisopropylphenol). It was investigated for general anesthetic activity in Xenopus laevis tadpoles and for the ability to produce enhancement of submaximal GABA responses.