4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

• ChemBase编号: 73257
• 分子式: C17H26ClNO4
• 平均质量: 343.84564
• 单一同位素质量: 343.155036
• SMILES: c1(cc(c(c(c1)OC)C(=O)CCCN1CCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)OC.Cl
• InChI: InChI=1S/C17H25NO4.ClH/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;/h11-12H,4-10H2,1-3H3;1H
• InChIKey: ZDPACSAHMZADFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride
• IUPAC传统名: lofton hydrochloride
• 别名: 4-(1-吡咯烷基)-1-(2,4,6-三甲氧苯基)-1-丁酮; 丁咯地尔 盐酸盐; Buflomedil HCl; 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone; Buflomedil hydrochloride; 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone Hydrochloride; Bufedil; Buflan; Buflocit; Buflonat; Fonzylane; Irrodan; Irrodan R; LL 1656; Lofton; Loftyl; Provas; Buflomedil Hydrochloride

登记号

• CAS号: 35543-24-9
• EC号: 252-611-9
• MDL号: MFCD00078965
• PubChem SID: 162038177; 24891875
• PubChem CID: 6420013

理论计算性质

• Acid pKa: 15.614276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1394913
• LogD (pH = 7.4): 0.56794703
• Log P: 1.8808495
• 摩尔折射率: 86.2748 cm^3
• 极化性: 33.4704 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C
• RTECS编号: EL9885000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... EBP(10682)

产品相关信息

• 级别: analytical standard, for drug analysis
• 成盐信息: HCL
• Empirical Formula (Hill Notation): C17H25NO4 · HCl

详细说明

Selleck Chemicals - S2607

Research Area: Cardiovascular Disease
Biological Activity:

Toronto Research Chemicals - B689400

Buflomedil is used as an vasodilator (peripheral).

参考文献

• Gundert-Remy, U., et al.: Eur. J. Clin. Pharmacol., 20, 459 (1981)
• Rosas, G., et al.: Angiology, 32, 291 (1981)
• Clissold, S.P., et al.: Drugs, 33, 430 (1981)