기본 정보
- CAS
57-64-7- 표준 SMILES
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O- InChIKey
HZOTZTANVBDFOF-PBCQUBLHSA-N- 분자식
- C15H21N3O2.C7H6O3
- 평균 분자량
- 413.5 g/mol
- 단동위원소 질량
- 413.19507096
개요
Crystal form that turns red on exposure to heat or light. (EPA, 1998)
이름 및 식별자
- 우선 이름
- (-)-Physostigmine salicylate
- IUPAC
- [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate;2-hydroxybenzoic acid
- 영어명
- PHYSOSTIGMINE SALICYLATE
- 분자식
- C22H27N3O5
- 분자량
- 413.47
이름 및 동의어
Physostigmine salicylate57-64-7Isopto EserinePhysostigmine monosalicylateNSC-7572752046ZRO9VUPhysostigmini salicylas(-)-Physostigmine salicylateCHEBI:48883DTXSID80883232Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-, mono(2-hydroxybenzoate)ANTICHOLIUM
이름 더 보기
Physostigmine-d3 salicylatePhysostigmine salicylate (6CI)ar-44tl-1380CCRIS 3405EINECS 200-343-8physostolsalicylatePhysostigminsalicylat
RefChem:56715DTXCID501022781200-343-8Eserine salicylatePhysostigmine (salicylate)MLS000028388SMR000058606(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate 2-hydroxybenzoate
데이터베이스 식별자
- CAS
57-64-7
물성
구조 계산 물성
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 535
실험 및 물리화학적 성질
Melting Point365 to 369 °F (EPA, 1998)
Vapor Pressure0.00001 [mm Hg] @25 °C
Physical DescriptionCrystal form that turns red on exposure to heat or light. (EPA, 1998)
Collision Cross Section167.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 181 · 181-183 °C
- 저장 조건
- -20 °C · -20°C
- 용해도
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 10 mg/ml,Ethanol: 1 mg/ml,PBS (pH 7.2): 1 mg/ml
- 산도 계수 (pKa)
- 1.96 · pKa 1.96/8.08(H2O,t =15) (Uncertain)
- 물리적 상태
- Solid
- 색상
- White to yellow
- 생물학적 소스
- synthetic
- Merck
- 7384 · 7384
- BRN
- 3900576 · 3900576
- InChIKey
- HZOTZTANVBDFOF-DPKVYHSMNA-N
- SMILES
- C12C=C(C=CC=1N(C)[C@@]1([H])N(CC[C@@]21C)C)OC(=O)NC.C1(C(=O)O)=CC=CC=C1O |&1:8,13,r|
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 6.5% (3 of 46) of reports.
Danger
H300 (93.5%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Benzoic acid, 2-hydroxy-, compd. with (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo2,3-bindol-5-yl methylcarbamate (1:1): Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationIMAP assessments - Benzoic acid, 2-hydroxy-, compound with (3aS-cis)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl methylcarbamate (1:1): Human health tier I assessment
DOT LabelPoison
Fire HazardsWhen heated to decomposition, it emits toxic fumes of nitrogen oxides. (EPA, 1998)
Health HazardsThis compound is similar to physostigmine. It is classified as super toxic. The probable oral lethal dose (humans) is less than 5 mg/kg or a taste for a 150 lb. person. It is a cholinesterase inhibitor. (EPA, 1998)
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 2-hydroxy-, compd. with (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl N-methylcarbamate (1:1): ACTIVE
응용 분야
용도Physostigmine salicylate (Eserine salicylate) is used as bulk pharmaceuticals (parasympathomimetic, cholinergic, ophthalmic, anti-Alzheimer). Product Data Sheet
일반 설명The salicylate ofphysostigmine (eserine salicylate) may be prepared byneutralizing an ethereal solution of the alkaloid with anethereal solution of salicylic acid. Excess salicylic acid isremoved from the precipitated product by washing itwith ether. The salicylate is less deliquescent than thesulfate.Physostigmine salicylate occurs as a white, shining,odorless crystal or white powder that is soluble in water(1:75), alcohol (1:16), or chloroform (1:6) but much lesssoluble in ether (1:250). On prolonged exposure to air andlight, the crystals turn red. The red may be removed bywashing the crystals with alcohol, although this causes lossof the compound as well. Aqueous solutions are neutral orslightly acidic and take on a red coloration after a period.The coloration may be taken as an index of the loss of activityof physostigmine solutions.
공급사78 곳
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