hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride

• ChemBase编号: 104361
• 分子式: C11H18ClNO4
• 平均质量: 263.71792
• 单一同位素质量: 263.09243574
• SMILES: O.Cl.COC(=O)C(C)(N)Cc1cc(O)ccc1
• Canonical SMILES: COC(=O)C(Cc1cccc(c1)O)(N)C.O.Cl
• InChI: InChI=1S/C11H15NO3.ClH.H2O/c1-11(12,10(14)15-2)7-8-4-3-5-9(13)6-8;;/h3-6,13H,7,12H2,1-2H3;1H;1H2
• InChIKey: GPQGEKMCOYNFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• IUPAC传统名: hydrate methyl 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoate hydrochloride
• 别名: DL-2-Methyl-3-[3-hydroxy-phenyl]alanine methyl ester; α-METHYL-DL-m-TYROSINE METHYL ESTER

登记号

• CAS号: 96687-21-7
• PubChem SID: 162093038
• PubChem CID: 44134828

理论计算性质

• Acid pKa: 9.461351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33768594
• LogD (pH = 7.4): 1.136264
• Log P: 1.3527097
• 摩尔折射率: 56.5796 cm^3
• 极化性: 22.433048 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

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02155686

(DL-2-Methyl-3-[3-hydroxy- phenyl]alanine methyl ester) Hydrochloride Monohydrate Crystalline