2-methoxy-10H-phenothiazine

• ChemBase编号: 173097
• 分子式: C13H11NOS
• 平均质量: 229.29754
• 单一同位素质量: 229.05613498
• SMILES: c1ccc2c(c1)Nc1c(S2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C13H11NOS/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
• InChIKey: DLYKFPHPBCTAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-10H-phenothiazine
• IUPAC传统名: 2-methoxy-10H-phenothiazine
• 别名: 2-Methoxy-10H-phenothiazine; Methyl Phenothiazin-2-yl Ether; NSC 72107; 2-Methoxy Phenothiazine; 2-Methoxy-10H-phenothiazine

登记号

• CAS号: 1771-18-2
• PubChem SID: 164229007
• PubChem CID: 74490

理论计算性质

• Acid pKa: 17.445496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.471004
• LogD (pH = 7.4): 3.471004
• Log P: 3.471004
• 摩尔折射率: 67.6335 cm^3
• 极化性: 25.891117 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - M265330

An impurity of Methotrimeprazine (M260785).A derivative of Phenothiazine (P318040) exhibits tuberculostatic activity.

参考文献

• Waisser, K., et al.: Folia. Pharm. Univ. Carol., 18, 41 (1995)