基本情報
- CAS
57-64-7- 標準SMILES
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O- InChIKey
HZOTZTANVBDFOF-PBCQUBLHSA-N- 分子式
- C15H21N3O2.C7H6O3
- 平均分子量
- 413.5 g/mol
- 単同位体質量
- 413.19507096
概要
Crystal form that turns red on exposure to heat or light. (EPA, 1998)
名称と識別子
- 優先名称
- (-)-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
- 現地名
- サリチル酸フィゾスチグミン
- 英語名
- PHYSOSTIGMINE SALICYLATE
- 分子式
- C22H27N3O5
- 分子量
- 413.47
名称と別名
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
名称をさらに表示
サリチル酸フィゾスチグミンサリチル酸フィソスチグミンエセリンサリチラートフィゾスチグミンサリチラートメチルカルバミド酸(3aS)-1,2,3,3aα,8,8aα-ヘキサヒドロ-1,3a,8-トリメチルピロロ[2,3-b]インドール-5-イル·サリチル酸サリチル酸エセリンサリチル酸エゼリンエセリン/サリチル酸,(1:1)フィゾスチグミン/サリチル酸,(1:1)サリチル酸フィゾスチグミン (JAN)メチルカルバミド酸(3aS)-1,2,3,3aα,8,8aα-ヘキサヒドロ-1,3a,8-トリメチルピロロ[2,3-b]インドール-5-イル・サリチル酸Physostigmine-d3 salicylatePhysostigmine salicylate (6CI)ar-44tl-1380CCRIS 3405EINECS 200-343-8
物性
構造計算による物性
- 極性表面積
- 102 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 3
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 535
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 181 · 181-183 °C
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 10 mg/ml,Ethanol: 1 mg/ml,PBS (pH 7.2): 1 mg/ml
- 酸解離定数(Pka)
- 1.96 · pKa 1.96/8.08(H2O,t =15) (Uncertain)
- 外見
- Solid
- 色
- White to yellow
- 由来生物
- 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|
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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
化学と産業
用途と製造
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
応用分野
使用Physostigmine salicylate (Eserine salicylate) is used as bulk pharmaceuticals (parasympathomimetic, cholinergic, ophthalmic, anti-Alzheimer). Product Data Sheet
一般的な説明The 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.
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関連反応
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化合物ノート
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