(2S,3R)-2-amino-3-hydroxy(1-13C)butanoic acid

• ChemBase编号: 135215
• 分子式: C4H9NO3
• 平均质量: 120.11181484
• 单一同位素质量: 120.06159799
• SMILES: C[C@H]([C@@H]([13C](=O)O)N)O
• Canonical SMILES: C[C@H]([C@@H]([13C](=O)O)N)O
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i4+1
• InChIKey: AYFVYJQAPQTCCC-KOYMSRBASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy(1-^1^3C)butanoic acid
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy(1-^1^3C)butanoic acid
• 别名: (2S,3R)-2-Amino-3-hydroxybutyric acid-1-13C; L-Threonine-1-13C; (S)-Threonine-13C; 2-Amino-3-hydroxybutyric Acid-13C; L-(-)-Threonine-13C; NSC 16589-13C; NSC 46701-13C; Threonin-13C; Threonine-13C; [R-(R*,S*)]-2-Amino-3-hydroxybutanoic Acid-13C; L-Threonine-13C

登记号

• CAS号: 81202-08-6
• MDL号: MFCD00144679
• PubChem SID: 162229490; 24881897
• PubChem CID: 16217531

理论计算性质

• Acid pKa: 2.207432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4708102
• LogD (pH = 7.4): -3.4806278
• Log P: -3.4709635
• 摩尔折射率: 26.4598 cm^3
• 极化性: 10.868561 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 256 °C (dec.)(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 99 atom % 13C
• 适用性: S & P tested
• Mol. Weight: mol wt 120.10 by atom % calculation; mol wt 120.11 by atom % calculation
• 线性分子式: CH3CH(OH)CH(NH2)13CO2H

详细说明

Sigma Aldrich - 720518

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 605034

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T405502

The labelled L-enantiomer of Threonine. An essential amino acid for human development; last of the common amino acids to be discovered. Identified in oat protein.

参考文献

• LeMaster, D.M., et al.: J. Biol. Chem., 257, 1224 (1982)
• Ballevre, O., et al.: Anal. Biochem., 193, 212 (1982)
• Roufs, J.B., et al.: Med. Hypotheses, 34, 20 (1982)
• Blin, O., et al.: J. Neurol., 239, 79 (1982)