2-hydroxy(1,2,3,4-13C4)butanedioic acid

• ChemBase编号: 172506
• 分子式: C4H6O5
• 平均质量: 138.05805935
• 单一同位素质量: 138.03494264
• SMILES: [13CH2]([13CH](O)[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13CH]([13C](=O)O)O
• InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/i1+1,2+1,3+1,4+1
• InChIKey: BJEPYKJPYRNKOW-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy(1,2,3,4-^1^3C₄)butanedioic acid
• IUPAC传统名: 2-hydroxy(1,2,3,4-^1^3C₄)butanedioic acid
• 别名: 2-Hydroxybutanedioic Acid-13C4; Malic Acid-13C4; (+/-)-Malic Acid-13C4; 2-Hydroxyethane-1,2-dicarboxylic Acid-13C4; 2-Hydroxysuccinic Acid-13C4; DL-Malic Acid-13C4; Deoxytetraric Acid-13C4; E 296-13C4; FDA 2018-13C4; Hydroxysuccinic Acid-13C4; Musashi-no-Ringosan-13C4; NSC 25941-13C4; Pomalus Acid-13C4; R,S(+/-)-Malic Acid-13C4; α-Hydroxysuccinic Acid-13C4; DL-Malic Acid-13C4

登记号

• PubChem SID: 164228416
• PubChem CID: 71749880

理论计算性质

• Acid pKa: 3.198357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• 摩尔折射率: 24.8752 cm^3
• 极化性: 10.123206 Å^3
• 极化表面积: 94.83 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 - M159512

Labelled Malic Acid. The naturally occuring isomer is the L-form which has been found in apples and many other fruits and plants. Selective α-amino protecting reagent for amino acid derivatives. Versatile synthon for the preparation of chiral compounds in

参考文献

• Rindi, G., et al.: Biochem. J., 80, 214 (1961)
• Wolfgang, M., et al.: J. Biol. Chem., 281, 37265 (1961)
• Navarro, D., et al.: Metab. Brain Dis., 23, 115 (1961)