(2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride

• ChemBase编号: 176590
• 分子式: C9H12ClNO3
• 平均质量: 217.64948
• 单一同位素质量: 217.05057093
• SMILES: N[C@@H]([C@@H](O)C(=O)O)c1ccccc1.Cl
• Canonical SMILES: N[C@@H]([C@H](C(=O)O)O)c1ccccc1.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c10-7(8(11)9(12)13)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H/t7-,8-;/m1./s1
• InChIKey: OTJZSGZNPDLQAJ-SCLLHFNJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride
• IUPAC传统名: (2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid hydrochloride
• 别名: (αR,βR)-β-Amino-α-hydroxybenzenepropanoic Acid; (αR,βR)-β-Phenyl Isoserine Hydrochloride

登记号

• CAS号: 161453-08-3
• PubChem SID: 164232500
• PubChem CID: 69591182

理论计算性质

• Acid pKa: 3.3391342
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1063223
• LogD (pH = 7.4): -2.10913
• Log P: -2.1047745
• 摩尔折射率: 46.3238 cm^3
• 极化性: 18.525484 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P335425

An intermediate for the synthesis of Paclitaxel, Docetaxel and their derivatives.

参考文献

• Ojima, I., et al.: Curr. Med. Chem., 6, 927 (1999)
• Duan, J., et al.: J. Med. Chem., 45, 4954 (1999)