아이소-바닐린
Isovanillin
기본 정보
- CAS
621-59-0- 표준 SMILES
COc1ccc(C=O)cc1O- InChIKey
JVTZFYYHCGSXJV-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734411
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
ISOVANILLIN3-Hydroxy-4-methoxybenzaldehyde621-59-0Isovanilline5-Formylguaiacol3-Hydroxy-p-anisaldehydeBenzaldehyde, 3-hydroxy-4-methoxy-iso-Vanillin4A9N90H9X6NSC-82996RefChem:792444210-694-9
이름 더 보기
3-히드록시-4-메톡시벤즈알데히드아이소-바닐린이소바닐린sovanillin3-Hydroxy-4-methoxyBenzaldehyde,3-hydroxy-4-methoxy-C8H8O3NSC 82996lsovanillin
Isovanicaline3-Hydroxy-4-methoxy-benzaldehydeisovanilin3-Hydroxyanisaldehydep-Anisaldehyde, 3-hydroxy-Oxy-3 methoxy-4 benzaldehyde3-hydroxy-4-anisaldehydeMFCD00003369
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 Ų
- 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
LogP0.97
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 InformationREACH registered substance: 3-hydroxy-p-anisaldehyde (EC: 210-694-9)
Hazard Classes and CategoriesSkin Irrit. 2 (86.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CU6540000
- HS 번호
- 2912499000
- 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
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
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%.
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