2-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}acetic acid hydrochloride

• ChemBase编号: 169477
• 分子式: C13H20ClNO4
• 平均质量: 289.7552
• 单一同位素质量: 289.10808581
• SMILES: c1c(ccc(c1)CC(=O)O)CCC(N)(CO)CO.Cl
• Canonical SMILES: OCC(CCc1ccc(cc1)CC(=O)O)(CO)N.Cl
• InChI: InChI=1S/C13H19NO4.ClH/c14-13(8-15,9-16)6-5-10-1-3-11(4-2-10)7-12(17)18;/h1-4,15-16H,5-9,14H2,(H,17,18);1H
• InChIKey: SBZJCQIDSYQGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}acetic acid hydrochloride
• IUPAC传统名: {4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl}acetic acid hydrochloride
• 别名: 4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]benzeneacetic Acid Hydrochloride; FTY720 Acetic Acid Hydrochloride

登记号

• PubChem SID: 162263609
• PubChem CID: 71316989

理论计算性质

• Acid pKa: 3.9767594
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1996248
• LogD (pH = 7.4): -2.1933908
• Log P: -2.1910079
• 摩尔折射率: 67.3394 cm^3
• 极化性: 26.437946 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F805015

A metabolite of FTY720 (M4) (F805000).

参考文献

• Billich, A., et al.: J. Biol. Chem., 278, 47408 (2003)
• Bjornsson, T.D., Drug Metab. Dispos., 31, 815 (2003)
• Albert, R., et al.: J. Med. Chem., 48, 5373 (2003)