基本情報
- CAS
1508-65-2- 標準SMILES
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl- InChIKey
SWIJYDAEGSIQPZ-UHFFFAOYSA-N- 分子式
- C22H32ClNO3
- 平均分子量
- 393.9 g/mol
- 単同位体質量
- 393.2070716
概要
Oxybutynin Chloride is the chloride salt form of oxybutynin, a tertiary amine and anticholinergic agent with antispasmodic activity. Oxybutynin chloride exerts its antimuscarinic effect on bladder smooth muscle by blocking muscarinic receptors in smooth muscle, thereby inhibiting acetylcholine binding. This results in a relaxation of bladder smooth muscle, a reduction of involuntary muscle contractions and delays the initial desire to void.
名称と識別子
- 優先名称
- Oxybutynin Hydrochloride
- IUPAC
- 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrochloride
- 現地名
- オキシブチニン塩酸塩
- 英語名
- Oxybutynin hydrochloride
- 分子式
- C22H32ClNO3
- 分子量
- 393.95
名称と別名
Oxybutynin chlorideOxybutynin hydrochloride1508-65-2TropaxDitropan XlMJ 4309-1DTXSID3045356L9F3D9RENQNSC-759108MJ-4309-1DTXCID10253564-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride
名称をさらに表示
デライブオキシブチニンクロリドウルゲントオキシブチニン塩酸塩塩酸オキシブチニンポラブチンα-フェニルシクロヘキサングリコール酸4-(ジエチルアミノ)-2-ブチニル·塩酸塩コバポラスポラチールファンデヒーデ塩化オキシブチニンハラレースポラキスネルオスポスチニンオリベートパルナキソールイノベースオキシブチニン塩酸塩 (JAN)α-フェニルシクロヘキサングリコール酸4-(ジエチルアミノ)-2-ブチニル・塩酸塩CystrinDridaseInobasemj4309-1ditropanMJ 50-58Pollakisu
CHEBI:7857RefChem:58312Oxybutynin Chloride Extended Release4-(diethylamino)-2-butynyl ()-,alpha-phenylcyclohexaneglycolate Hydrochloride216-139-7Oxybutynin HClOxybutynin (chloride)Oxybutyninhydrochloride
物性
構造計算による物性
- 極性表面積
- 49.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 8
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 490
実験および物理化学的性質
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section186.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 122 · 122-124°C
- 貯蔵温度
- room temp
- 溶解性
- 2 O: · H2O: 可溶性50mg/mL
- 外見
- 粉
- 色
- 白い
- 水溶解度
- 2 O: · H2O: 50mg/mL
- InChI
- 1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
- InChIKey
- SWIJYDAEGSIQPZ-UHFFFAOYSA-N
- SMILES
- Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2
- CAS データベース
- 1508 · 1508-65-2(CAS DataBase Reference)
化学的性質
化学的特性White to Off-White Solid
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Other Safety InformationIMAP assessments - Benzeneacetic acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, 4-(diethylamino)-2-butynyl ester, hydrochloride: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Oxybutynin chloride
vLess-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
安全データ
- wgk
- 3
- rtecs
- GV2800000
- 毒性
- LD50 orally in rats: 1220 mg/kg (Goldenthal)
- hs_code
- 29221990
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 Oral
化学と産業
薬理情報
FDA Pharmacological Classification
OXYBUTYNIN CHLORIDE
Cholinergic Muscarinic Antagonists [MoA]; Cholinergic Muscarinic Antagonist [EPC]
MeSH Pharmacological Classification
Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Drugs that bind to but do not activate MUSCARINIC RECEPTORS, thereby blocking the actions of endogenous ACETYLCHOLINE or exogenous agonists. Muscarinic antagonists have widespread effects including actions on the iris and ciliary muscle of the eye, the heart and blood vessels, secretions of the respiratory tract, GI system, and salivary glands, GI motility, urinary bladder tone, and the central nervous system.
Drugs used in the treatment of urological conditions and diseases such as URINARY INCONTINENCE and URINARY TRACT INFECTIONS.
応用分野
使用An inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells
上流・下流製品情報
上流原料
サプライヤー100 社
関連反応
13 件
化合物ノート
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