bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide); but-2-enedioic acid

• ChemBase编号: 154323
• 分子式: C44H76N4O10S2
• 平均质量: 885.22504
• 单一同位素质量: 884.50028665
• SMILES: CCCCCCCN(CC)CCCC(c1ccc(cc1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(c1ccc(cc1)NS(=O)(=O)C)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCCCCCCN(CCCC(c1ccc(cc1)NS(=O)(=O)C)O)CC.CCCCCCCN(CCCC(c1ccc(cc1)NS(=O)(=O)C)O)CC
• InChI: InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: PCIOHQNIRPWFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide); but-2-enedioic acid; (2E)-but-2-enedioic acid; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)
• IUPAC传统名: butenedioic acid; bis(ibutilide); fumaric acid; bis(ibutilide)
• 别名: bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide); but-2-enedioic acid; (±)-N-[4-[4-(Ethylheptylamino)-1-hydroxybutyl]phenyl]-methanesulfonamide hemifumarate salt; Corvert; Ibutilide hemifumarate salt; Ibutilide fumarate

登记号

• CAS号: 122647-32-9
• MDL号: MFCD01715410
• PubChem SID: 162248462
• PubChem CID: 5281065

理论计算性质

• Acid pKa: 9.720055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22546837
• LogD (pH = 7.4): 0.52760005
• Log P: 2.5426521
• 摩尔折射率: 109.1816 cm^3
• 极化性: 43.551353 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >20 mg/mL
• 外观: off-white to tan solid
• 疏水性(logP): 3.778

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: room temp

药理学性质

• 作用靶点: Sodium Channel

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• 成盐信息: Fumarate
• Empirical Formula (Hill Notation): C20H36N2O3S · 0.5C4H4O4

详细说明

Sigma Aldrich - I9910

Biochem/physiol Actions
Ibutilide hemifumarate salt is considered a new generation "pure" Class III antiarrhythmic agent. Ibutilide binds to and alters the activity of hERG potassium channels, delayed inward rectifier potassium (IKr) channels and L-type (dihydropyridine sensitive) calcium channels.