Dopac
DOPAC · 2-(3,4-dihydroxyphenyl)acetic acid · 3,4-Dihydroxybenzeneacetic acid · N,N-DIMETHYL-P-PHENYLENEDIAMINE SULFATE · Dihydroxyphenylacetic acid · 3,4-DihydroxyphenyL · HOMOPROTOCATECHUIC ACID · ba2773
식별자 및 물리적 특성
| CAS No. | 102-32-9 |
|---|---|
| 분자식 | C8H8O4 |
| 평균 분자량 | 168.15 g/mol |
| 단동위원소 질량 | 168.04225874 g/mol |
| SMILES | O=C(O)Cc1ccc(O)c(O)c1 |
| InChIKey | CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
| PubChem CID | 547 |
| ChEMBL | CHEMBL1284 |
| ChEBI | CHEBI:41941 |
| EC No. | 203-024-1 |
| DTXSID | DTXSID9074430 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 77.8 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 168 |
| 물질 분류 | Other Classes -> Organic Acids |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| LogP(분배 계수) | 0.98 |
| 용해도 | 4 mg/mL물: 용해성50mg/mL, 투명, 거의 무색 |
| 녹는점 | 168 °C127-130 °C (lit.) |
| 증기압 | 0.00000082 [mmHg] |
| Physical Description | Off-white powder[Alfa Aesar MSDS]Solid |
| Dissociation Constants | 4.25 (at 30 °C) |
| Collision Cross Section | 139.9 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]125.7 Ų [M-H2O-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]140.4 Ų [M-2H+Na]- |
| 끓는 점 | 257.07°C (rough estimate) |
| 밀도 | 1.3037 (rough estimate) |
| 굴절률 | 1.5090 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| pKa(산도 계수) | 4.42±0.10(Predicted) |
| 물리적 상태 | 분말, 결정 또는 덩어리 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 물과 메탄올에 용해됩니다. |
| BRN | 2211017 |
| InChI | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
| InChIKey | CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(O)C(O)=C1 |
| LogP(분배 계수) | 0.980 |
| NIST | Acetic acid, (3,4-dihydroxyphenyl)-,(102-32-9) |
| EPA | 3,4-Dihydroxyphenylacetic acid (102-32-9) |
화학적 성질
beige to light brown crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 유해성 요약 | A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | AH0590000 |
| 관세 코드 | 29182900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| F 고인화성물질 | 10-23 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
3,4-Dihydroxyphenylacetic acid (DOPAC) is a metabolite of the neurotransmitter dopamine. Dopamine can be metabolized into one of three substances. One such substance is DOPAC. Another is 3-methoxytyramine (3-MT). Both of these substances are degraded to form homovanillic acid (HVA). Both degradations involve the enzymes monoamine oxidase (MAO) and catechol-O-methyl transferase (COMT), albeit in reverse order: MAO catalyzes dopamine to DOPAC, and COMT catalyzes DOPAC to HVA; whereas COMT catalyzes dopamine to 3-MT and MAO catalyzes 3-MT to HVA. The third metabolic end-product of dopamine is norepinephrine (noradrenaline).DOPAC can be oxidized by hydrogen peroxide, leading to the formation of toxic metabolites which destroy dopamine storage vesicles in the substantia nigra. This may contribute to the failure of levodopa treatment of Parkinson's disease. A MAO-B inhibitor such as selegiline or rasagiline can prevent this from happening.wikipedia
용도
3,4-Dihydroxyphenylacetic Acid is a metabolite of Dopamine (D533782).
일반 설명
3,4-dihydroxyphenylacetic acid (DOPAC) is a normal constituent of rat brain tissue. A mass fragmentographic method for determination of DOPAC in rat brain tissue has been described. It is major metabolite of dopamine (DA). The voltammetric reduction of DOPAC has been studied at a glassy carbon electrode modified with single-wall carbon nanotubes (SWNTs). Semi-automatic fluorometric assay technique for DOPAC has been reported.