methyl 2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride

• ChemBase编号: 179369
• 分子式: C10H14ClNO3
• 平均质量: 231.67606
• 单一同位素质量: 231.06622099
• SMILES: c1(cccc(c1)CC(N)C(=O)OC)O.Cl
• Canonical SMILES: COC(=O)C(Cc1cccc(c1)O)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-3-2-4-8(12)5-7;/h2-5,9,12H,6,11H2,1H3;1H
• InChIKey: WULJQXTZWBDFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride
• IUPAC传统名: methyl 2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride
• 别名: 3-Hydroxy-phenylalanine Methyl Ester Hydrochloride; 2-Amino-3-(3-hydroxyphenyl)propanoic Acid Methyl Ester Hydrochloride; D,L-m-Tyrosine Methyl Ester Hydrochloride

登记号

• CAS号: 34260-70-3
• PubChem SID: 164235279
• PubChem CID: 45040666

理论计算性质

• Acid pKa: 9.461071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5312708
• LogD (pH = 7.4): 0.78530496
• Log P: 0.9199438
• 摩尔折射率: 51.8663 cm^3
• 极化性: 20.595402 Å^3
• 极化表面积: 72.55 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

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Beige Solid
• 熔点: 174-176°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T910020

A m-tyrosine alkyl ester used in treatment of Parkinsonism.

参考文献

• Milano, J., et al.: Toxicol. Sci., 82, 341 (2004)
• Beher, D., et al.: Expert Opin. Invest. Drugs, 14, 1385 (2004)
• Stachel, S., et al.: Bioorg. Med. Chem. Lett., 16, 641 (2004)