Dihydroferulic Acid (HCID 14340)

개요

Dihydroferulic acid is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as an antioxidant, a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is a member of guaiacols, a monocarboxylic acid and a phenylpropanoid. It is functionally related to a propionic acid. It is a conjugate acid of a dihydroferulate.

이름 및 식별자

우선 이름: Dihydroferulic Acid
IUPAC: 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
영어명: 3-(4-Hydroxy-3-methoxyphenyl)propionic acid
분자식: C10H12O4
분자량: 196.2

이름 및 동의어

1135-23-5dihydroferulic acid3-(4-Hydroxy-3-methoxyphenyl)propanoic acid3-(4-Hydroxy-3-methoxyphenyl)propionic acidDihydroconiferylic acidBenzenepropanoic acid, 4-hydroxy-3-methoxy-O01RNC700M3-(4-hydroxy-3-methoxy-phenyl)propanoic acidCHEBI:86612DTXSID90150427RefChem:133817DTXCID2072918

이름 더 보기

Shorbic Acid3-METHOXY-4-HYDROXYHYDROCINNAMIC ACID3-(3-METHOXY-4-HYDROXYPHENYL)-PROPIONIC ACIDBETA-(4-HYDROXY-3-METHOXYPHENYL)PROPIONIC ACIDHYDROFERULIC ACID(RG)Ferulic Acid Impurity 1

214-489-5Hydroferulic acid3-(4-Hydroxymethyl)propionic acidMFCD00016558Dihydro Ferulic Acid4-Hydroxy-3-methoxy-benzenepropanoic acid3-METHOXYPHLORETIC ACID.beta.-(4-Hydroxy-3-methoxyphenyl)propionic acid

데이터베이스 식별자

CAS: 1135-23-5
PubChem CID: 14340
DTXSID: DTXSID90150427
ChEMBL: CHEMBL387842
ChEBI: CHEBI:86612
UNII: O01RNC700M
EC Number: 214-489-5
Nikkaji: J203.383F

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 193

물리화학적 성질

녹는점: 87 · 87-93 °C
끓는 점: 120 · 120-130 °C(Press: 0.5 Torr)
밀도: 1.259 · 1.259±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
용해도: 디메틸설폭사이드와 메탄올에 용해됩니다.
산도 계수 (pKa): 4.73 · 4.73±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 2110370 · 2110370
InChI: InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
InChIKey: BOLQJTPHPSDZHR-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(O)C(OC)=C1
LogP: 0.81 · 0.810 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (86.7%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

안전 데이터

wgk: 2
HS 번호: 29189900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesDihydroferulic acid has known human metabolites that include 3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid.

응용 분야

용도3-(4-Hydroxy-3-methoxyphenyl)propionic acid (hydroferulic acid) was used to inhibit prostaglandin E(2) production.

상·하류 제품 정보

상류 원료

하류 제품

테트라하이드로다이페룰로일메탄

공급사50 곳

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

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

天津欣康佑生物科技有限公司19922659386 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

추가 설명

정의ChEBI: A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group.