4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(2H5)phenylacetate hydrochloride

• ChemBase编号: 134952
• 分子式: C22H32ClNO3
• 平均质量: 393.94738
• 单一同位素质量: 393.20707157
• SMILES: c1ccc(cc1)C(C1CCCCC1)(C(=O)OCC#CCN(CC)CC)O.Cl
• Canonical SMILES: CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl
• InChI: 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

名称和登记号

名称

• IUPAC标准名: 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(^2H₅)phenylacetate hydrochloride
• IUPAC传统名: 4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-(^2H₅)phenylacetate hydrochloride
• 别名: 盐酸奥昔布宁-苯基-d5; Oxybutynin chloride-(phenyl-d5)

登记号

• CAS号: 1173019-04-9
• MDL号: MFCD08460925
• PubChem SID: 162229227
• PubChem CID: 71309002

理论计算性质

• Acid pKa: 11.532723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3698729
• LogD (pH = 7.4): 3.0553124
• Log P: 4.4380755
• 摩尔折射率: 105.2623 cm^3
• 极化性: 40.897038 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 398.90 by atom % calculation
• 线性分子式: C22D5H26NO3 HCl

详细说明

Sigma Aldrich - 615463

包装
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