Veratric Acid (HCID 7121)

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 물성

XLogP: 1.6
극성 표면적: 55.8 Å²
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: 결정성 분말
색상: 거의 흰색에서 베이지색 또는 붉은색을 띤다.
수용성: 약간 용해됨
Merck: 14 · 14,9953
BRN: 518285 · 518285
Henry's Law Constant: 1.1 · 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: 1.61 · 1.610
NIST: 3 · Benzoic acid, 3,4-dimethoxy-(93-07-2)
EPA: 3 · Benzoic acid, 3,4-dimethoxy- (93-07-2)

화학적 성질

white to slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 3건

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: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
기존화학 물질: KE-11039
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3,4-dimethoxy-: ACTIVE

응용 분야 · 2건

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.