(2H3)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

• ChemBase编号: 165804
• 分子式: C16H19ClN2S
• 平均质量: 306.85346
• 单一同位素质量: 306.0957473
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC(NC)C.Cl
• Canonical SMILES: CNC(CN1c2ccccc2Sc2c1cccc2)C.Cl
• InChI: InChI=1S/C16H18N2S.ClH/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;/h3-10,12,17H,11H2,1-2H3;1H
• InChIKey: DJGGTRGRXVNMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• IUPAC传统名: (^2H₃)methyl[1-(phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• 别名: N,α-Dimethyl-10H-phenothiazine-10-ethanamine-d3 Hydrochloride; Nor1-Promethazine-d3 Monohydrochloride; rac N-Demethyl Promethazine-d3 Hydrochloride

登记号

• CAS号: 1330173-19-7
• PubChem SID: 162259937
• PubChem CID: 71315402

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7170093
• LogD (pH = 7.4): 1.7254113
• Log P: 3.904523
• 摩尔折射率: 83.2102 cm^3
• 极化性: 32.307697 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Pale Purple Solid
• 熔点: 232-234°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D231222

Labelled Promethazine (P757000) impurity.

参考文献

• Keipert, S., et al.: Pharmazie, 31, 296 (1976)