methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate hydrochloride

• ChemBase编号: 159516
• 分子式: C12H16ClNO4
• 平均质量: 273.71274
• 单一同位素质量: 273.07678568
• SMILES: c1(c(ccc(c1)C[C@H](N)C(=O)OC)O)C(=O)C.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(c(c1)C(=O)C)O)N.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-7(14)9-5-8(3-4-11(9)15)6-10(13)12(16)17-2;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1
• InChIKey: BLKCKGACPYCTPJ-PPHPATTJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate hydrochloride
• IUPAC传统名: methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate hydrochloride
• 别名: 3-Acetyl-L-tyrosine Methyl Ester Hydrochloride

登记号

• CAS号: 57085-32-2
• PubChem SID: 162253651
• PubChem CID: 13919751

理论计算性质

• Acid pKa: 10.115929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15449207
• LogD (pH = 7.4): 1.0360647
• Log P: 1.1275913
• 摩尔折射率: 62.2691 cm^3
• 极化性: 24.350214 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A189755

An acetylated L-Tyrosine derivative. Used in the preparation of 3-O-Methyl-L-DOPA Monohydrate (M303815), a major metabolite of L-DOPA.