potassium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate

• ChemBase编号: 168814
• 分子式: C15H18ClKO4
• 平均质量: 336.85232
• 单一同位素质量: 336.05306842
• SMILES: [C@@]1(CCCCCCOc2ccc(cc2)Cl)(OC1)C(=O)[O-].[K+]
• Canonical SMILES: Clc1ccc(cc1)OCCCCCC[C@@]1(CO1)C(=O)[O-].[K+]
• InChI: InChI=1S/C15H19ClO4.K/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/q;+1/p-1/t15-;/m1./s1
• InChIKey: WBBGJSPIXZAHCU-XFULWGLBSA-M

名称和登记号

名称

• IUPAC标准名: potassium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
• IUPAC传统名: potassium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
• 别名: (R)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic Acid Potassium Salt; (2R)-2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic Acid Potassium Salt; R-(+)-Etomoxir Carboxylate, Potassium Salt

登记号

• CAS号: 132308-39-5
• PubChem SID: 162262946
• PubChem CID: 23706479

理论计算性质

• Acid pKa: 3.7363098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1143193
• LogD (pH = 7.4): 0.58756644
• Log P: 3.8780446
• 摩尔折射率: 86.3452 cm^3
• 极化性: 29.850824 Å^3
• 极化表面积: 61.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methnol; Water
• 外观: White Solid
• 熔点: 194-197°C

安全信息

• 保存条件: Refrigerator