Ethyl 3,4-Dihydroxybenzoate (HCID 77547)

개요

Ethyl 3,4-dihydroxybenzoate is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antioxidant, an antibacterial agent, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid.

이름 및 식별자

우선 이름: Ethyl 3,4-Dihydroxybenzoate
IUPAC: ethyl 3,4-dihydroxybenzoate
현지명: 프로토카테츄산 에틸 에스테르
영어명: Ethyl 3,4-dihydroxybenzoate
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

Ethyl 3,4-dihydroxybenzoate3943-89-3Ethyl protocatechuateProtocatechuic acid ethyl ester3,4-Dihydroxybenzoic Acid Ethyl EsterEthyl-3,4-dihydroxybenzoateDTXSID20577324YGJ96WTBGNSC-86130DTXCID3031521CHEBI:132364RefChem:138647

이름 더 보기

프로토카테츄산에틸에스테르NSC 86130NSC 6196813,4-2-ethylERLOTINIBINT-ARARECHEM AL BI 0069Ethyl 3,4-dihydroxyb

223-529-0Benzoic acid, 3,4-dihydroxy-, ethyl esterMFCD00002199Erlotinib Impurity 55CHEMBL4862163,4-Dihydroxy-benzoic acid ethyl esterEDHBUNII-4YGJ96WTBG

데이터베이스 식별자

CAS: 3943-89-3
PubChem CID: 77547
DTXSID: DTXSID2057732
ChEMBL: CHEMBL486216
ChEBI: CHEBI:132364
UNII: 4YGJ96WTBG
EC Number: 223-529-0
Nikkaji: J208.318C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 180

물리화학적 성질

녹는점: 132 · 132-134 °C(lit.)
끓는 점: 275.56 °C · 275.56°C (rough estimate)
밀도: 1.2481 · 1.2481 (rough estimate)
증기압: 0 · 0-9.4Pa at 20-120℃
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 8.19 · 8.19±0.18(Predicted)
색상: 연한 노란색~베이지색
냄새: 100 · 100.00?%. 페놀
수용성: 물에 불용성. 에탄올에 용해됩니다.
BRN: 2097435 · 2097435
화장품 원료 기능: 항산화제피부 컨디셔닝 - 기타항균
InChI: 1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(O)c(O)c1
LogP: 1.4 at · 1.4 at 35℃ and pH6.6
표면장력: 74.7 mN/m · 74.7mN/m at 1g/L and 20℃
NIST: 3 · Benzoic acid, 3,4-dihydroxy-, ethyl ester(3943-89-3)

화학적 성질

pale yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (95.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18793

Hazard Classes and CategoriesSkin Irrit. 2 (95.4%)

안전 데이터

wgk: 3
HS 번호: 29053990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationFood Additives -> ANTIOXIDANT -> JECFA Functional Classes

응용 분야 · 2건

개요Ethyl 3,4-dihydroxybenzoate (EDHB) is an analogue of 2-oxoglutarate and thus a competitive inhibitor of prolyl hydroxylase domain enzymes (PHDs). It is known as protocatechuic acid and is present in plant foods such as olives, roselle, du-zhong, and white grape wine.This compound have antioxidant, cardioprotective, neuroprotective, antimicrobial, anti-inflammatory and myoprotective activity, as well as anti-ulcer activity[1].

용도An antioxidant compound found in Sicilian virgin olive oils and red wines.

상·하류 제품 정보

상류 원료

하류 제품

소르빈산

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

西安祥源植化生物技术有限公司13991954170 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

추가 설명

정의ChEBI: An ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa.