10-(3-chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine

• ChemBase编号: 164649
• 分子式: C16H13ClF3NS
• 平均质量: 343.7943296
• 单一同位素质量: 343.04093276
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)C(F)(F)F)CCCCl
• Canonical SMILES: ClCCCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2
• InChIKey: BZEJZIAESDBOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine
• IUPAC传统名: 10-(3-chloropropyl)-2-(trifluoromethyl)phenothiazine
• 别名: 10-(3-Chloropropyl)-2-(trifluoromethyl)-phenothiazine; 10-(3-Chloropropyl)-2-trifluoromethylphenothiazine; 2-Trifluoromethyl-10-(3-chloropropyl)phenothiazine; 10-(3-Chloropropyl)-2-(trifluoromethyl)-10H-phenothiazine

登记号

• CAS号: 1675-46-3
• PubChem SID: 162258784
• PubChem CID: 74294

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.4546494
• LogD (pH = 7.4): 5.4546494
• Log P: 5.4546494
• 摩尔折射率: 86.2494 cm^3
• 极化性: 31.741325 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Methanol
• 外观: Off-White Crystalline Materlal

详细说明

Toronto Research Chemicals - C380310

Metabolite of Fluphenazine.