4-[(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

• ChemBase编号: 173790
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: c1cc(c2c(c1O[C@H](c1cccs1)CCN(C)C)cccc2)O
• Canonical SMILES: CN(CC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O)C
• InChI: InChI=1S/C19H21NO2S/c1-20(2)12-11-18(19-8-5-13-23-19)22-17-10-9-16(21)14-6-3-4-7-15(14)17/h3-10,13,18,21H,11-12H2,1-2H3/t18-/m0/s1
• InChIKey: SBXNRQCJTFEZJD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
• IUPAC传统名: 4-[(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
• 别名: 4-[(1S)-3-(Dimethylamino)-1-(2-thienyl)propoxy]-1-naphthalenol; N-Methyl 4-Hydroxy Duloxetine

登记号

• PubChem SID: 164229700
• PubChem CID: 71750379

理论计算性质

• Acid pKa: 9.617322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1386287
• LogD (pH = 7.4): 2.7791398
• Log P: 3.9197094
• 摩尔折射率: 95.0095 cm^3
• 极化性: 38.119728 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid
• 熔点: 145-147°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M312600

Duloxetine (D721000) impurity.