CAS 25522-33-2 Isoferulic Acid (HCID 736186)

기본 정보

CAS: 25522-33-2
표준 SMILES: COc1ccc(/C=C/C(=O)O)cc1O
InChIKey: QURCVMIEKCOAJU-HWKANZROSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

개요

Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as an antioxidant, a metabolite and a biomarker.

이름 및 식별자

우선 이름: Isoferulic Acid
IUPAC: (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
영어명: (E)-3'-hydroxy-4'-methoxycinnamic acid
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

Isoferulic acid3-Hydroxy-4-methoxycinnamic acid537-73-5Hesperetic acid(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acidXSQ2K2G7MC3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acidNSC-51987CHEBI:27794DTXSID80862148RefChem:39780

이름 더 보기

(E)-isoferulic acidtrans-Isoferulic acid (Standard)(E)-3'-hydroxy-4'-methoxycinnamic acid3-Hydroxy-4-methoxy-trans-cinnamic acidtrans-3-(3-Hydroxy-4-methoxyphenyl)acrylic acid(E)-3-(3-Hydroxy-4-methoxyphenyl)propenoic acid2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, (2E)-

DTXCID50810954208-676-025522-33-2trans-Isoferulic acid(E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid3-(3-Hydroxy-4-methoxyphenyl)acrylic acidIsoferulate2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-

데이터베이스 식별자

CAS: 25522-33-2、537-73-5

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 224

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Boiling Point409.00 to 411.00 °C. @ 760.00 mm Hg

Melting Point228 - 233 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 230 · 230-236°C
끓는 점: 410.2 · 410.2±35.0 °C(Predicted)
밀도: 1.316 · 1.316±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: Sparingly soluble in ethan
물리적 상태: 가루
산도 계수 (pKa): 4.53 · 4.53±0.10(Predicted)
색상: White-beige
주요 응용: 음식 및 음료
InChI: 1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey: QURCVMIEKCOAJU-HWKANZROSA-N
SMILES: COc1ccc(\C=C\C(O)=O)cc1O

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

유해성 정보

Regulatory Information2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Skin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
HS 번호: 2918999090
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesIsoferulic Acid has known human metabolites that include (2S,3S,4S,5R)-6-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

응용 분야

용도3-Hydroxy-4-methoxycinnamic acid, trans-Isoferulic acid

공급사60 곳

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]

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