1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride

• ChemBase编号: 153783
• 分子式: C23H26ClN3O3S
• 平均质量: 459.98884
• 单一同位素质量: 459.13834039
• SMILES: CN1CCN(CC1)C(=O)c1nc(c(s1)c1ccc(cc1)OC)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1sc(nc1c1ccc(cc1)OC)C(=O)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C23H25N3O3S.ClH/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
• InChIKey: YWMAVHIKOAOSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride
• IUPAC传统名: 1-[bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine hydrochloride
• 别名: 1-[(4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl]-4-methylpiperazine hydrochloride; FR 122047 hydrochloride

登记号

• MDL号: MFCD00925604
• PubChem SID: 24724483; 162247922
• PubChem CID: 196840

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.743244
• LogD (pH = 7.4): 3.4901657
• Log P: 3.51636
• 摩尔折射率: 118.2764 cm^3
• 极化性: 47.90632 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: methylene chloride: soluble50 mg/mL, slightly hazy, yellow
• 外观: faint yellow powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C23H25N3O3SHCl

详细说明

Sigma Aldrich - F7553

Biochem/physiol Actions
Selective cyclooxgenase-1 (COX-1) inhibitor.