2-아세톡시에틸트라이메틸암모늄하이드록사이드
2-아세톡시에틸트라이메틸암모늄하이드록사이드 · 2-아세톡시에틸트라이메틸암모늄하이드록사이드(아세틸콜린및그염류) · 아세틸콜린 · ACETYLECHOLINE · O-Acetylcholine · (2-acetoxyethyl)trimethylammonium · Acetylcholine · Acetylcholine Monomer
식별자 및 물리적 특성
| CAS No. | 14047-05-3 |
|---|---|
| 분자식 | C7H16NO2+ |
| 평균 분자량 | 146.21 g/mol |
| 단동위원소 질량 | 146.11755517 g/mol |
| SMILES | CC(=O)OCC[N+](C)(C)C |
| InChIKey | OIPILFWXSMYKGL-UHFFFAOYSA-N |
| PubChem CID | 187 |
| ChEMBL | CHEMBL667 |
| ChEBI | CHEBI:15355 |
| EC No. | 200-128-9 |
| DTXSID | DTXSID8075334 |
| 현지명 | 2-아세톡시에틸트라이메틸암모늄하이드록사이드 |
화학 및 물리적 성질
| XLogP | 0.2 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 1 |
| 복잡도 | 115 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Human Drugs | Breast FeedingLactationMioticsMuscarinic AgonistsParasympathomimetics |
| 녹는점 | 148 °C |
| Physical Description | Solid |
| Ionization Efficiency | Positive3.382.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 129.5 Ų [M]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]129.7 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]130.1 Ų [M]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]129.2 Ų [M*]+ |
| 끓는 점 | 265.84°C (rough estimate) |
| 밀도 | 1.0528 (rough estimate) |
| 굴절률 | 1.4500 (estimate) |
| 용해도 | Water (easy), ethanol (easy), ether (not easy) |
| EPA | Acetylcholine (51-84-3) |
안전 및 규제
| GHS 분류 | Not Classified |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 운송 번호(UN) | 1760 |
| 독성 | The choline ester of acetic acid. ACh is released in vertebrates as the neurotransmitter for cholinergic neurons in the CNS, as well as at several peripheral locations: somatic neurons innervating skeletal muscle (neuromuscular junctions)preganglionic neurons in both divisions of the autonomic nervous systemparasympathetic postganglionic neuronsand a few sympathetic postganglionic neurons. ACh is synthesized from choline and acetyl CoA by the mitochondrial enzyme choline acetyltransferase. Cholinergic receptors (cholinoceptors), that mediate the effects of ACh, are generally classified as nicotinic or muscarinic, based on their binding preferences for nicotine and muscarine, respectively. ACh is hydrolyzed to choline and acetate by acetylcholinesterase, that is an important target for a variety of toxic and therapeutic anticholinesterases, such as the nerve agents, carbamate, and organophosphorus insecticides. |
| 포장분류 | II |
| 위험 등급 | 8 |
용도
개요
Acetylcholine is stored in vesicles in the presynaptic neuron. These fuse with presynaptic membrane upon stimulation by a nerve signal, thus, generating a pulse of neurotransmitter, which diffuses across the membrane. Acetylcholine may either bind reversibly to one of two different types of acetylcholine receptors on the postsynaptic membrane or be destroyed by the acetylcholine-hydrolyzing enzyme, acetylcholinesterase.
개요
Acetylcholine is a choline molecule that has been acetylated at the oxygen atom. Because of the presence of a highly polar, charged ammonium group, acetylcholine does not penetrate lipid membranes. Because of this, when the drug is introduced externally, it remains in the extracellular space and does not pass through the blood–brain barrier.
용도
Acetylcholine does not have therapeutic value as a drug for intravenous administration because of its multi-faceted action and rapid inactivation by cholinesterase. Likewise, it is possible for a collaptoid state to develop, and arterial pressure can rapidly fall and the heart can stop. However, it is used in the form of eye drops to cause miosis during cataract surgery, which makes it advantageous because it facilitates quick post-operational recovery.
용도
neurotransmitter (ester of choline and acetic acid)