phenyl 3-(diethylamino)propanoate hydrochloride

• ChemBase编号: 107757
• 分子式: C13H20ClNO2
• 平均质量: 257.7564
• 单一同位素质量: 257.11825657
• SMILES: Cl.CCN(CC)CCC(=O)Oc1ccccc1
• Canonical SMILES: CCN(CCC(=O)Oc1ccccc1)CC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-3-14(4-2)11-10-13(15)16-12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3;1H
• InChIKey: MRWHVRHWLMXFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl 3-(diethylamino)propanoate hydrochloride
• IUPAC传统名: phenyl 3-(diethylamino)propanoate hydrochloride
• 别名: β-DIETHYL-β-ALANINE PHENYL ESTER HYDROCHLORIDE

登记号

• PubChem SID: 162106152
• PubChem CID: 44135821

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.95465624
• LogD (pH = 7.4): 0.3535822
• Log P: 2.422634
• 摩尔折射率: 64.816 cm^3
• 极化性: 25.491898 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05204917

MP Biomedicals Rare Chemical collection