피퍼로닐리산
1,3-Benzodioxole-5-carboxylic acid
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기본 정보
- CAS
94-53-1- 표준 SMILES
O=C(O)c1ccc2c(c1)OCO2- InChIKey
VDVJGIYXDVPQLP-UHFFFAOYSA-N- 분자식
- C8H6O4
- 평균 분자량
- 166.13 g/mol
- 단동위원소 질량
- 166.02660867
개요
Piperonylic acid is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a carboxy group at position 5. It is a natural product isolated from several plant species. It is a selective mechanism-based inactivator of the trans-cinnamate 4-hydroxylase enzyme and exhibits antifungal and skin wound healing properties. It has a role as an EC 1.14.14.91 ( trans-cinnamate 4-monooxygenase) inhibitor, an antifungal agent, a vulnerary and a plant metabolite. It is a monocarboxylic acid, an aromatic carboxylic acid and a member of benzodioxoles. It is a conjugate acid of a piperonylate.
이름 및 식별자
- 우선 이름
- 1,3-Benzodioxole-5-carboxylic acid
- IUPAC
- 1,3-benzodioxole-5-carboxylic acid
- 현지명
- 피퍼로닐리산
- 영어명
- Piperonylic acid
- 분자식
- C8H6O4
- 분자량
- 166.13
이름 및 동의어
PIPERONYLIC ACID94-53-11,3-Benzodioxole-5-carboxylic acidHeliotropic acid2H-1,3-Benzodioxole-5-Carboxylic Acid3,4-(Methylenedioxy)benzoic acidProtocatechuic acid methylene ether5-Benzodioxolecarboxylic acid3,4-Dioxymethylenebenzoic acidQX3V1NO0KHDTXSID6059104NSC-10072
이름 더 보기
피퍼로닐리산피퍼로닐산피페로닐릭애씨드피페로닐산PIPEROYLICACIDAKOS 213-90Pepper acidheliotropicacidPiperonylicAcid>
CHEBI:107644RefChem:863626DTXCID7048902202-342-8Benzo[d][1,3]dioxole-5-carboxylic acid3,4-Methylenedioxybenzoic acidMFCD00005830benzo[1,3]dioxole-5-carboxylic acid
데이터베이스 식별자
- CAS
94-53-1- PubChem CID
- 7196
- DTXSID
DTXSID6059104
물성
구조 계산 물성보충 중
- XLogP
- 0.4
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 191
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point229 °C
Physical Description
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section124.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 229 · 229-231 °C (lit.)
- 끓는 점
- 254.32 °C · 254.32°C (rough estimate)
- 밀도
- 1.3579 · 1.3579 (rough estimate)
- 굴절률
- 1.509 · 1.5090 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.35 · 4.35±0.20(Predicted)
- 물리적 상태
- 가루
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19383
1,3-Benzodioxole-5-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) > 800 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (89.1%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DF4912765
- HS 번호
- 29329970
- risk_code
- 22-37/38-41-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39-37/39
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesFound in Paracoto bark; [Merck Index]
General Manufacturing Information1,3-Benzodioxole-5-carboxylic acid: ACTIVE
응용 분야
용도Piperonylic Acid is a compound closely mimicking the structure of transcinnamic acid involved in the phenylpropanoid pathway in plant physiology.
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