1,3-Benzodioxole-5-carboxylic acid (HCID 7196)

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
ChEMBL: CHEMBL573781
ChEBI: CHEBI:107644
UNII: QX3V1NO0KH
EC Number: 202-342-8
Nikkaji: J4.700G

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 55.8 Å²
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 · 2건

Solid; [Merck Index] White powder; [Alfa Aesar MSDS]

Solid

Collision Cross Section124.5 Å² [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
색상: 미색부터 베이지까지
수용성: 약간 용해됨
Merck: 14 · 14,7477
BRN: 150206 · 150206
화장품 원료 기능: 피부 보호피부 컨디셔닝
InChI: 1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2OCOc2c1
LogP: 0.81 · 0.810 (est)
NIST: 1 · 1,3-Benzodioxole-5-carboxylic acid(94-53-1)
EPA: 1 · 1,3-Benzodioxole-5-carboxylic acid (94-53-1)

화학적 성질

It is a white to light yellow crystalline powder, slightly soluble in water, chloroform, cold ethanol, and ether.

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

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.

상·하류 제품 정보

상류 원료

하류 제품

1,3-벤조디옥솔-5-카르보티오아미드 6-브로모-3,4-메틸렌디옥시벤조산 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine (1,3-BENZODIOXOL-5-YLCARBONYL)아미노]아세트산 5-(2H-1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine

공급사50 곳

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연결된 노트

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피퍼로닐리산

기본 정보

개요