3-(10H-phenothiazin-10-yl)propanenitrile

• ChemBase编号: 176489
• 分子式: C15H12N2S
• 平均质量: 252.33418
• 单一同位素质量: 252.07211939
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCC#N
• Canonical SMILES: N#CCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H12N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,11H2
• InChIKey: YYDIIBWHOHWIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(10H-phenothiazin-10-yl)propanenitrile
• IUPAC传统名: 3-(phenothiazin-10-yl)propanenitrile
• 别名: 10H-Phenothiazine-10-propanenitrile; 10-(2-Cyanoethyl)phenothiazine; 3-(Phenothiazin-10-yl)propanenitrile; NSC 139052; NSC 21556; Phenothiazine-10-propionitrile; 3-Phenothiazin-10-yl-propionitrile

登记号

• CAS号: 1698-80-2
• MDL号: MFCD00158914
• PubChem SID: 164232399
• PubChem CID: 228554

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.625296
• LogD (pH = 7.4): 3.625296
• Log P: 3.625296
• 摩尔折射率: 75.8303 cm^3
• 极化性: 28.748417 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dioxane
• 熔点: 126 - 132°C
• 疏水性(logP): 3.944

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - P318060

Reagent used in the addition of Phenothiazine (P318040).

参考文献

• Rajasekaran, A., et al.: Eur. J. Med. Chem., 39, 273 (2004)
• Zhang, Y., et al.: Bioorg. Med. Chem. Lett., 17, 707 (2004)
• Bansode, T., et al.: Pharm. Chem. J., 43, 311 (2004)