5-メトキシサリチル酸
5-メトキシサリチル酸 · 2-ヒドロキシ-5-メトキシ安息香酸 · 5‐メトキシサリチル酸 · 2-ヒドロキシ-5-メトキシ安息香酸, 99% · 5-メトキシ-2-ヒドロキシ安息香酸 · 3-メトキシ-6-ヒドロキシ安息香酸 · 2-HYDROXY-5-METHOXYBENZOIC ACID · 5-MeOSA
識別子と物理属性
| CAS No. | 2612-02-4 |
|---|---|
| 分子式 | C8H8O4 |
| 平均分子量 | 168.15 g/mol |
| 単同位体質量 | 168.04225874 g/mol |
| SMILES | COc1ccc(O)c(C(=O)O)c1 |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| PubChem CID | 75787 |
| ChEMBL | CHEMBL452949 |
| ChEBI | CHEBI:89830 |
| EC No. | 220-037-8 |
| DTXSID | DTXSID0062551 |
| 現地名 | 5-メトキシサリチル酸 |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 極性表面積 | 66.8 |
| 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 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 168 |
| 溶解度 | 9 mg/mLDMSO（微量）、メタノール（微量）1.7g/L(10℃) |
| 融点 | 142 - 146 °C141-143 °C(lit.) |
| Physical Description | Solid |
| 沸点 | 217.07°C (rough estimate) |
| 密度 | 1.1816 (rough estimate) |
| 屈折率 | 1.4611 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 微結晶性粉末 |
| pKa（酸解離定数） | 3.01±0.10(Predicted) |
| 色 | ベージュ |
| BRN | 2209647 |
| InChI | 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| SMILES | COc1ccc(O)c(c1)C(O)=O |
| LogP（分配係数） | 2.100 (est) |
| CAS データベース | 2612-02-4(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4) |
化学的特性
beige fine crystalline powder
安全性と法規制
| GHS 分類 | WarningH315 (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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29189900 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 化審法 | (3)-1647 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-36 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
使用
5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
一般的な説明
2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).