2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one hydrochloride

• ChemBase编号: 286245
• 分子式: C13H19ClN2O3
• 平均质量: 286.75456
• 单一同位素质量: 286.10842016
• SMILES: N1(C(=O)COc2ccc(cc2)CN)CCOCC1.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c14-9-11-1-3-12(4-2-11)18-10-13(16)15-5-7-17-8-6-15;/h1-4H,5-10,14H2;1H
• InChIKey: SVVNCWRFNRZYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethanone hydrochloride
• 别名: 2-[4-(aminomethyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD21602749
• PubChem SID: 180671776
• PubChem CID: 73994833

理论计算性质

• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.14666
• LogD (pH = 7.4): -2.2074442
• Log P: -0.15876465
• 摩尔折射率: 67.7693 cm^3
• 极化性: 26.598776 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.324

产品相关信息

• 纯度: 95%