베라트릭애씨드
Veratric Acid
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기본 정보
- CAS
93-07-2- 표준 SMILES
COc1ccc(C(=O)O)cc1OC- InChIKey
DAUAQNGYDSHRET-UHFFFAOYSA-N- 분자식
- C9H10O4
- 평균 분자량
- 182.17 g/mol
- 단동위원소 질량
- 182.0579088
개요
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.
이름 및 식별자
- 우선 이름
- Veratric Acid
- IUPAC
- 3,4-dimethoxybenzoic acid
- 현지명
- 베라트릭애씨드
- 영어명
- Veratric Acid
- 분자식
- C9H10O4
- 분자량
- 182.17
이름 및 동의어
3,4-Dimethoxybenzoic acidVERATRIC ACID93-07-2Benzoic acid, 3,4-dimethoxy-Dimethylprotocatechuic acid3,4-Dimethylprotocatechuic acidNSC-77211YY04E7RR4DTXSID6059077CHEBI:296881RefChem:901791DTXCID7048827
이름 더 보기
베라트릭애씨드3,4-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
데이터베이스 식별자
- CAS
93-07-2- PubChem CID
- 7121
- DTXSID
DTXSID6059077- ChEMBL
CHEMBL118903- ChEBI
CHEBI:296881- UNII
- 1YY04E7RR4
- EC Number
- 202-215-7
- Nikkaji
- J10.598H
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 180
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 179 · 179-182 °C(lit.)
- 끓는 점
- 275.56 °C · 275.56°C (rough estimate)
- 밀도
- 1.2481 · 1.2481 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 0.5 g/L · 0.5g/L
- 산도 계수 (pKa)
- 4.35 · 4.35±0.10(Predicted)
- 물리적 상태
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8598750
- HS 번호
- 2918990090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-11039
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 3,4-dimethoxy-: ACTIVE
응용 분야
개요Veratric 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].
용도3,4-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.
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