베라트릭애씨드
베라트릭애씨드 · VERATRIC ACID · 3,4-DIMETHOXYBENZOIC ACID · 3,4-Dimethoxybenzoic · NSC 7721 · AKOS 220-15 · reratric acid · VERATRIC ACID(RG)
식별자 및 물리적 특성
| CAS No. | 93-07-2 |
|---|---|
| 분자식 | C9H10O4 |
| 평균 분자량 | 182.17 g/mol |
| 단동위원소 질량 | 182.0579088 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1OC |
| InChIKey | DAUAQNGYDSHRET-UHFFFAOYSA-N |
| PubChem CID | 7121 |
| ChEMBL | CHEMBL118903 |
| ChEBI | CHEBI:296881 |
| EC No. | 202-215-7 |
| DTXSID | DTXSID6059077 |
| 현지명 | 베라트릭애씨드 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 55.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 180 |
| 물질 분류 | Other Classes -> Benzoic Acid Derivatives |
| 의약품 | Pharmaceuticals -> Metabolite of Mebeverine |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 1.61 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Monohydrate: Odorless solid[Merck Index] Light yellow powder[Sigma-Aldrich MSDS] |
| 녹는점 | 179-182 °C(lit.) |
| 끓는 점 | 275.56°C (rough estimate) |
| 밀도 | 1.2481 (rough estimate) |
| 굴절률 | 1.4500 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 0.5g/L |
| pKa(산도 계수) | 4.35±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 거의 흰색에서 베이지색 또는 붉은색을 띤다. |
| 용해도 | 약간 용해됨 |
| Merck | 14,9953 |
| BRN | 518285 |
| 헨리 상수 | 1.1×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 헤어 컨디셔닝 |
| InChI | 1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | DAUAQNGYDSHRET-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1OC)C(O)=O |
| LogP(분배 계수) | 1.610 |
| NIST | Benzoic acid, 3,4-dimethoxy-(93-07-2) |
| EPA | Benzoic acid, 3,4-dimethoxy- (93-07-2) |
화학적 성질
white to slightly yellow powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.7% (4 of 70) of reports.WarningH302 (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. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 3,4-dimethoxy-Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23656Benzoic 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. |
| 유해성 요약 | Intraperitoneal LD50 (mouse) >800 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG8598750 |
| 관세 코드 | 29189090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 기존화학 물질 | KE-11039 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
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].
용도
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.