Isovanillin (HCID 12127)

개요

Isovanillin is a member of the class of benzaldehydes that is 4-methoxybenzaldehyde substituted by a hydroxy group at position 3. It is an inhibitor of aldehyde oxidase. It has a role as a HIV protease inhibitor, an antifungal agent, an antidiarrhoeal drug, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, an animal metabolite and a plant metabolite. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols.

이름 및 식별자

우선 이름: Isovanillin
IUPAC: 3-hydroxy-4-methoxybenzaldehyde
현지명: 아이소-바닐린
영어명: Isovanillin
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

3-Hydroxy-4-methoxybenzaldehydeISOVANILLIN621-59-0Isovanilline5-Formylguaiacol3-Hydroxy-p-anisaldehydeBenzaldehyde, 3-hydroxy-4-methoxy-iso-Vanillin4A9N90H9X6NSC-82996RefChem:792444210-694-9

이름 더 보기

3-히드록시-4-메톡시벤즈알데히드아이소-바닐린이소바닐린ISOVANILINsovanillin3-Hydroxy-4-methoxyBenzaldehyde,3-hydroxy-4-methoxy-C8H8O3NSC 82996lsovanillin

Isovanicaline3-Hydroxy-4-methoxy-benzaldehydep-Anisaldehyde, 3-hydroxy-Oxy-3 methoxy-4 benzaldehyde3-hydroxy-4-anisaldehyde4-Methoxy-3-hydroxybenzaldehydeisovanilineMFCD00003369

데이터베이스 식별자

CAS: 621-59-0
PubChem CID: 12127
DTXSID: DTXSID7049423
ChEMBL: CHEMBL275563
ChEBI: CHEBI:193161
UNII: 4A9N90H9X6
EC Number: 210-694-9
Nikkaji: J57.879G

물성

구조 계산 물성

XLogP: 1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Food AdditivesFood

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 113 · 113-116 °C
끓는 점: 179 °C15 · 179 °C15 mm Hg(lit.)
밀도: 1.2 · 1.20
증기압: 0 Pa · 0Pa at 20℃
굴절률: 1.4945 · 1.4945 (estimate)
인화점: 179 °C/15mm · 179°C/15mm
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 아세톤과 메탄올에 용해됩니다.
산도 계수 (pKa): 1 · pK1:8.889 (25°C)
물리적 상태: 수정 같은
색상: 희미한 갈색
수용성: 2.27 g/L · 2.27g/L at 20℃
BRN: 1073021 · 1073021
InChI: 1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N
SMILES: COc1ccc(C=O)cc1O
LogP: 0.95 at · 0.95 at 20℃
NIST: 3 · Benzaldehyde, 3-hydroxy-4-methoxy-(621-59-0)
EPA: 3 · Benzaldehyde, 3-hydroxy-4-methoxy- (621-59-0)

화학적 성질

Light Tan Cyrstalline Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 13.3% (8 of 60) of reports.

Warning

H315 (86.7%): 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 60 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22519

Hazard Classes and CategoriesSkin Irrit. 2 (86.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: CU6540000
HS 번호: 29124900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-36
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

용도 및 제조

General Manufacturing InformationBenzaldehyde, 3-hydroxy-4-methoxy-: ACTIVE

응용 분야 · 2건

용도3-Hydroxy-4-methoxybenzaldehyde was used as starting reagent during the two-step stereoselective synthesis of the anticancer drug (Z)-combretastatin A-4 and glycitein synthesis.

일반 설명3-Hydroxy-4-methoxybenzaldehyde on condensation with furan-2-carboxylic acid hydrazide and thiophene-2-carboxylic acid hydrazide yields Schiff-bases. It undergoes condensation reaction with1-azabicyclo[2.2.2]octan-3-one to give (Z)-2-(3-hydroxy-4-methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one.

제조 방법 · 1건

Synthesis of isovanillin: 4-Hydroxybenzaldehyde is used as raw material, firstly react with bromine to obtain 3-bromo-4-hydroxybenzaldehyde, then react with methyl iodide to obtain 3-bromo-4-methoxybenzaldehyde, and then hydrolyzed under the action of sodium hydroxide and cuprous chloride to produce isovanillin. The yield was 64.1%.

상·하류 제품 정보

상류 원료

바닐린 디메틸설페이트

하류 제품

테트라하이드로다이페룰로일메탄 2-Chloroveratraldehyde 6-HYDROXY-7-METHOXYCOUMARIN 3-CYCLOPENTYLOXY-4-METHOXYBENZALDEHYDE 3-HYDROXY-4-METHOXYPHENETHYLAMINE HYDROCHLORIDE 페놀도팜 COMBRETASTATIN A-4 5-브로모프로토카테쿠알데하이드 (R)-1-(3-에톡시-4-메톡시페닐)-2-(메틸설포닐)에틸아민 3-(3-모르폴리닐프로폭시)-4-메톡시벤조니트릴 2-클로로-3-하이드록시-4-메톡시벤잘데하이드 S- (+)-Rolipram

공급사50 곳

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

北京华美互利生物化工010-56205725 · [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]

聊城作之杭化工有限公司19163518031; 19163518031

연결된 노트

불러오는 중…

아이소-바닐린

기본 정보

개요