2-(3,4-dichlorophenyl)azetidine hydrochloride

• ChemBase编号: 167156
• 分子式: C9H10Cl3N
• 平均质量: 238.5414
• 单一同位素质量: 236.98788237
• SMILES: C1CNC1c1ccc(c(c1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C1CCN1.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-2-1-6(5-8(7)11)9-3-4-12-9;/h1-2,5,9,12H,3-4H2;1H
• InChIKey: XSGLWNFKZHQPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)azetidine hydrochloride
• IUPAC传统名: 2-(3,4-dichlorophenyl)azetidine hydrochloride
• 别名: 2-(3,4-Dichlorophenyl)azetidine Hydrochloride

登记号

• PubChem SID: 162261289
• PubChem CID: 71315993

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5074773
• LogD (pH = 7.4): 0.4442735
• Log P: 2.6878858
• 摩尔折射率: 51.4822 cm^3
• 极化性: 20.414627 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D435885

A 2-aryl substituted Azetidine (A813000) derivative used in the preparation of potential inhibitors of methionyl tRNA synthase.