[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

• ChemBase编号: 68513
• 分子式: C13H18FNO
• 平均质量: 223.2865232
• 单一同位素质量: 223.13724242
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)CO)C
• Canonical SMILES: OC[C@@H]1CN(C)CC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1
• InChIKey: CXRHUYYZISIIMT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• IUPAC传统名: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
• 别名: (3S,4R)-4-(4-氟苯基)-1-甲基-3-哌啶甲醇; (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; (3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; (3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol; (4R,3S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol; (3S-trans)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol; (-)-trans-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine; [(3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol; Paroxol; (+/-)-Paroxol; (+/-)-trans-4-(4-Fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidine; trans-3-Hydroxymethyl-4-(4-fluorophenyl)-N-methylpiperidine; trans-N-Methyl-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine; trans-4-(p-Fluorophenyl)-1-methyl-3-piperidinecarbinol; rac-trans Paroxol

登记号

• CAS号: 109887-53-8; 105812-81-5
• EC号: 406-030-4
• MDL号: MFCD06658161
• PubChem SID: 162034244
• PubChem CID: 2734218

理论计算性质

• Acid pKa: 15.411481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.554997
• LogD (pH = 7.4): 0.09511533
• Log P: 1.5739115
• 摩尔折射率: 63.2916 cm^3
• 极化性: 24.208626 Å^3
• 极化表面积: 23.47 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 119-121°C; 93-98°C
• 比旋光度: -34 (c=1 in methanol)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: UN3077
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-41-51/53
• 安全公开号: 22-24-26-37/39-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS危险声明: H318-H302-H411-H401
• GHS警示性声明: P261-P280B-P262-P273-P305+P351+P338

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - P205795

Racemic Paroxetine intermediate.

Toronto Research Chemicals - P205800

An intermediate in the synthesis of Paroxetine (P205750), a selective serotonin reuptake inhibitor.

参考文献

• Dechant, K., et al.: Drugs, 41, 225 (1991)