기본 정보
- 표준 SMILES
COc1cc(CC(=O)O)ccc1O- InChIKey
QRMZSPFSDQBLIX-UHFFFAOYSA-N- 분자식
- C9H10O4
- 평균 분자량
- 182.17 g/mol
- 단동위원소 질량
- 182.0579088
개요
Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a mouse metabolite and a human metabolite. It is a member of guaiacols and a monocarboxylic acid. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.
이름 및 식별자
- 우선 이름
- Homovanillic Acid
- IUPAC
- 2-(4-hydroxy-3-methoxyphenyl)acetic acid
- 영어명
- Homovanillic acid
- 분자식
- C9H10O4
- 분자량
- 182.17
이름 및 동의어
Homovanillic acid306-08-14-Hydroxy-3-methoxyphenylacetic acid2-(4-hydroxy-3-methoxyphenyl)acetic acidBenzeneacetic acid, 4-hydroxy-3-methoxy-Vanillacetic acid3-Methoxy-4-hydroxyphenylacetic acid4-Hydroxy-3-methoxybenzeneacetic acid(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACIDAcetic acid, (4-hydroxy-3-methoxyphenyl)-X77S6GMS36DTXSID5059791
이름 더 보기
HVAHomovanilic acidJACS-306-08-1homovanillicaciVanilacetic acidHOMOVANIUIC ACID
HMDB00118NSC-16682CHEBI:545959Acid, Homovanillic3 Methoxy 4 Hydroxyphenylacetic Acid4 Hydroxy 3 Methoxyphenylacetic AcidAcid, 3-Methoxy-4-HydroxyphenylaceticAcid, 4-Hydroxy-3-Methoxyphenylacetic
데이터베이스 식별자
- CAS
306-08-1- PubChem CID
- 1738
- DTXSID
DTXSID5059791- ChEMBL
CHEMBL1562- ChEBI
CHEBI:545959- UNII
- X77S6GMS36
- EC Number
- 206-176-7
- Nikkaji
- J61.262F
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 180
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Other Biomolecules
LogP0.33
Solubility17 mg/mL
Melting Point138 - 140 °C
Vapor Pressure0.00000823 [mmHg]
Physical Description
White solid; [Merck Index] White to pale brown crystalline powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
134.15 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
140.75 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
146.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
145.9 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 142 · 142-145 °C(lit.)
- 끓는 점
- 235.56 °C · 235.56°C (rough estimate)
- 밀도
- 1.1634 · 1.1634 (rough estimate)
- 굴절률
- 1.4209 · 1.4209 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 산도 계수 (pKa)
- 4.39 · 4.39±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 베이지색
- 수용성
- 녹는
- Merck
- 14 · 14,4740
- BRN
- 2213447 · 2213447
- 안정성
- 흡습성
- 주요 응용
- 제약
- InChI
- 1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
- InChIKey
- QRMZSPFSDQBLIX-UHFFFAOYSA-N
- SMILES
- COc1cc(CC(O)=O)ccc1O
- LogP
- 0.33 · 0.330
- NIST
- 4 · Benzeneacetic acid, 4-hydroxy-3-methoxy-(306-08-1)
- EPA
- Homovanillic acid (306-08-1)
화학적 성질
white to beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationBenzeneacetic acid, 4-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin, respiratory tract, and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- F 고인화성물질
- 10-23
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsBrain
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria
용도 및 제조
UsesA metabolite present in human urine; [Merck Index]
General Manufacturing InformationBenzeneacetic acid, 4-hydroxy-3-methoxy-: ACTIVE
응용 분야
개요Homovanillic acid (HVA) is a dopamine metabolite. It is formed via deamination of dopamine by monoamine oxidase (MAO) to produce 3,4-dihydroxyphenylacetic acid (DOPAC; ) followed by DOPAC metabolism by catechol-O-methyltransferase (COMT). HVA undergoes hydrogen peroxide-dependent oxidation in the presence of horseradish peroxidase to form a fluorescent dimer that displays excitation/emission maxima of 312/420 nm, respectively. It has been used to quantify hydrogen peroxide production in macrophages and neutrophils.
용도Fluorimetric reagent and major catecholamine metaboliteHomovanillic acid is used as a reagent in the determination of oxidative enzymes. It is associated with dopamine levels in the brain. Its presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma.
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상류 원료
하류 제품
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추가 설명
정의ChEBI: A monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite.
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