基本情報
- 標準SMILES
COc1ccc(O)c(C(=O)O)c1- InChIKey
IZZIWIAOVZOBLF-UHFFFAOYSA-N- 分子式
- C8H8O4
- 平均分子量
- 168.15 g/mol
- 単同位体質量
- 168.04225874
概要
5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
名称と識別子
- 優先名称
- 5-Methoxysalicylic Acid
- IUPAC
- 2-hydroxy-5-methoxybenzoic acid
- 現地名
- 5-メトキシサリチル酸
- 英語名
- 5-Methoxysalicylic acid
- 分子式
- C8H8O4
- 分子量
- 168.15
名称と別名
5-Methoxysalicylic acid2-Hydroxy-5-methoxybenzoic acid2612-02-4Benzoic acid, 2-hydroxy-5-methoxy-5-Methoxy-2-hydroxybenzoic acidNSC-25794EQ4PA4ASHDTXSID0062551CHEBI:89830RefChem:103076Bee Venom Wart Remover CreamDTXCID5037448
名称をさらに表示
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RARECHEM AL BO 0993LABOTEST-BB LT008479796-HYDROXY-3-ANISIC ACID2-hydroxy-m-anisic acid5-MethoxysalicylicAcid>
220-037-86-hydroxy-m-anisic acidMFCD00002459Acid5-methoxysalicylic5-MeOSA5-o-METHYL GENTISIC ACIDm-Anisic acid, 6-hydroxy-2-hydroxy-5-methoxy-benzoic acid
データベース識別子
- CAS
2612-02-4- PubChem CID
- 75787
- DTXSID
DTXSID0062551- ChEMBL
CHEMBL452949- ChEBI
CHEBI:89830- UNII
- 4EQ4PA4ASH
- EC Number
- 220-037-8
- Nikkaji
- J26.970K
物性
構造計算による物性
- XLogP
- 2.5
- 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
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 168
実験および物理化学的性質
Solubility9 mg/mL
Melting Point142 - 146 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 141 · 141-143 °C(lit.)
- 沸点
- 217.07 °C · 217.07°C (rough estimate)
- 比重(密度)
- 1.1816 · 1.1816 (rough estimate)
- 屈折率
- 1.4611 · 1.4611 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）
- 外見
- 微結晶性粉末
- 酸解離定数(Pka)
- 3.01 · 3.01±0.10(Predicted)
- 色
- ベージュ
- 水溶解度
- 1.7 g/L · 1.7g/L(10℃)
- BRN
- 2209647 · 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
- 2.1 · 2.100 (est)
- CAS データベース
- 2612 · 2612-02-4(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4)
化学的性質
化学的特性beige fine crystalline powder
安全と法規制
GHS分類
GHS Classification
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationBenzoic 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 36/37/38-20/21/22
- 化審法
- (3)-1647
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Tissue LocationsErythrocyte
Cellular LocationsCytoplasm
用途と製造
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 2-hydroxy-5-methoxy-: INACTIVE
応用分野
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).
上流・下流製品情報
上流原料
下流製品
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補足説明
定義ChEBI:5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
関連反応
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