CAS 23495-98-9 (-)-Dihydroquinine (HCID 121515)

基本情報

CAS: 23495-98-9
標準SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-WZBLMQSHSA-N
分子式: C20H26N2O2
平均分子量: 326.4 g/mol
単同位体質量: 326.19942808

名称と識別子

優先名称: (-)-Dihydroquinine
IUPAC: (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

名称と別名

HYDROQUININE522-66-7(-)-Dihydroquinine10,11-dihydroquinine(-)-hydroquinine(-)-10,11-dihydroquinineDTXSID7087851631J3Q51T6LNSC-41799Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8alpha,9R)-RefChem:147104DTXCID301016562

名称をさらに表示

(R)-((1S,2S,4S,5R)-5-ethyl-1-azabicyclo(2.2.2)octan-2-yl)(6-methoxyquinolin-4-yl)methanol208-334-0Dihydroquinine(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanolMFCD00151107C20H26N2O2NSC 41799Quinine Sulfate EP Impurity C

データベース識別子

CAS: 23495-98-9、522-66-7
PubChem CID: 121515
DTXSID: DTXSID70878516
ChEMBL: CHEMBL588934
ChEBI: CHEBI:135994
UNII: 31J3Q51T6L
EC Number: 208-334-0
Nikkaji: J6.625G

物性

構造計算による物性

XLogP: 3.1
極性表面積: 45.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 432

実験および物理化学的性質

Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]

Collision Cross Section · 1 件

177.09 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；175.29 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；170.4 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；174.69 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)；Eye Irrit. 2 (97.6%)；STOT SE 3 (95.1%)

化学と産業

薬理情報

ATC Code · 2 件

M - Musculo-skeletal system；M09 - Other drugs for disorders of the musculo-skeletal system；M09A - Other drugs for disorders of the musculo-skeletal system；M09AA - Quinine and derivatives；M09AA01 - Hydroquinine

QM - Musculo-skeletal system；QM09 - Other drugs for disorders of the musculo-skeletal system；QM09A - Other drugs for disorders of the musculo-skeletal system；QM09AA - Quinine and derivatives；QM09AA01 - Hydroquinine

MeSH Pharmacological Classification · 2 件

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.