3,4-ジメトキシ安息香酸
Veratric Acid
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基本情報
- CAS
93-07-2- 標準SMILES
COc1ccc(C(=O)O)cc1OC- InChIKey
DAUAQNGYDSHRET-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
3,4-dimethoxybenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as an allergen and a plant metabolite. It derives from a hydride of a benzoic acid.
名称と識別子
- 優先名称
- Veratric Acid
- IUPAC
- 3,4-dimethoxybenzoic acid
- 現地名
- 3,4-ジメトキシ安息香酸
- 英語名
- Veratric Acid
- 分子式
- C9H10O4
- 分子量
- 182.17
名称と別名
3,4-Dimethoxybenzoic acidVERATRIC ACID93-07-2Benzoic acid, 3,4-dimethoxy-Dimethylprotocatechuic acid3,4-Dimethylprotocatechuic acidNSC-77211YY04E7RR4DTXSID6059077CHEBI:296881RefChem:901791DTXCID7048827
名称をさらに表示
3,4-ジメトキシ安息香酸ベラトルム酸ベラトル酸プロトカテク酸ジメチルエーテル3,4‐ジメトキシ安息香酸3, 4- DIMETHOXYBENZOIC ACID (ベラトリル酸)ベラトリル酸3,4-DimethoxybenzoicAKOS 220-15reratric acidVERATRIC ACID(RG)AKOS BBS-00003717Veratric acid (8CI)
202-215-7Veratrylic acidMFCD000025003,4-Dimethoxy-benzoic acidVeratrumenoic acidNSC 77213,4dimethoxy benzoic acid3,4-Dimethoxy benzoic acid
データベース識別子
- CAS
93-07-2- PubChem CID
- 7121
- DTXSID
DTXSID6059077- ChEMBL
CHEMBL118903- ChEBI
CHEBI:296881- UNII
- 1YY04E7RR4
- EC Number
- 202-215-7
- Nikkaji
- J10.598H
物性
構造計算による物性補完中
- XLogP
- 1.6
- 極性表面積
- 55.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 180
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
DrugsPharmaceuticals -> Metabolite of Mebeverine
SpringerMaterials PropertiesBoiling point
LogP1.61
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionMonohydrate: Odorless solid; [Merck Index] Light yellow powder; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 179 · 179-182 °C(lit.)
- 沸点
- 275.56 °C · 275.56°C (rough estimate)
- 比重(密度)
- 1.2481 · 1.2481 (rough estimate)
- 屈折率
- 1.45 · 1.4500 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 0.5 g/l · 0.5g/l
- 酸解離定数(Pka)
- 4.35 · 4.35±0.10(Predicted)
- 外見
- 結晶性粉末
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
This chemical does not meet GHS hazard criteria for 5.7% (4 of 70) of reports.
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, 3,4-dimethoxy-
Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23656
Benzoic acid, 3,4-dimethoxy-: 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.
Hazards SummaryIntraperitoneal LD50 (mouse) >800 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8598750
- hs_code
- 29189090
- risk_code
- 36/37/38
- 化審法
- (3)-1645
- hazard_code
- Xi
- safety_code
- 26-36-37/39
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 3,4-dimethoxy-: ACTIVE
応用分野
用途有機合成原料。
説明Veratric acid (3,4-Dimethoxybenzoic acid) is an orally active phenolic compound derived from vegetables and fruits and has antioxidant and anti-inflammatory activities. It also acts as a protective agent against hypertension-associated cardiovascular remodeling. Veratric acid reduces upregulated COX-2 expression and levels of PGE2 and IL-6 after UVB irradiation. This compound could be reduced to veratrine aldehyde, and alcohol was performed with enzyme extracts from a wood-degrading basidiomycete, Polystictus (Trametes) versicolor[1].
使用3,4-Dimethoxybenzoic acid is a derivative of Protocatechuic Acid.3,4-Dimethoxybenzoic acid is a reagent used in the production of antimicrobial agents, antifeedants, and a variety of other biologically active compounds.
調製方法
純化方法Crystallise the acid from Et2O, H2O or aqueous acetic acid. It has m 180-181o after sublimation at 80o/1mm. [Beilstein 10 H 393, 10 I 188, 10 II 261, 10 III 1404, 10 IV 1406.]
上流・下流製品情報
上流原料
下流製品
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