2-(dimethoxymethyl)-3-[3,4,5-tris(2H3)methoxyphenyl]propanenitrile

• ChemBase编号: 179185
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1c(c(c(cc1CC(C(OC)OC)C#N)OC)OC)OC
• Canonical SMILES: COC(C(Cc1cc(OC)c(c(c1)OC)OC)C#N)OC
• InChI: InChI=1S/C15H21NO5/c1-17-12-7-10(8-13(18-2)14(12)19-3)6-11(9-16)15(20-4)21-5/h7-8,11,15H,6H2,1-5H3
• InChIKey: YJLVEDBQYCETMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethoxymethyl)-3-[3,4,5-tris(^2H₃)methoxyphenyl]propanenitrile
• IUPAC传统名: 2-(dimethoxymethyl)-3-[3,4,5-tris(^2H₃)methoxyphenyl]propanenitrile
• 别名: α-(Dimethoxymethyl)-3,4,5-trimethoxy-benzenepropanenitrile-d9; 3,4,5-Trimethoxy-d9-2'-cyano-di-hydrocinnamaldehyde Dimethylacetal

登记号

• CAS号: 1185144-63-1
• PubChem SID: 164235095
• PubChem CID: 45040633

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8247421
• LogD (pH = 7.4): 1.8247421
• Log P: 1.8247421
• 摩尔折射率: 77.217 cm^3
• 极化性: 30.206787 Å^3
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - T795667

A labelled intermediate in the synthesis of Trimethoprim.