2-(2H3)methylpropanedioic acid

• ChemBase编号: 150142
• 分子式: C4H6O4
• 平均质量: 118.08804
• 单一同位素质量: 118.02660867
• SMILES: CC(C(=O)O)C(=O)O
• Canonical SMILES: CC(C(=O)O)C(=O)O
• InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
• InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methylpropanedioic acid
• IUPAC传统名: 2-(^2H₃)methylpropanedioic acid
• 别名: 甲基-d3-丙二酸; 2-甲基-d3-缩苹果酸 溶液; 甲基-d3-丙二酸 溶液; Methyl-d3-propanedioic Acid; 2-Methyl-d3-propanedioic Acid; 1,1-Ethanedicarboxylic Acid-d3; Isosuccinic Acid-d3; NSC 2520-d3; Methylmalonic Acid-d3; Methyl-d3-malonic acid; 2-Methyl-d3-propanedioic acid solution; Methyl-d3-malonic acid solution

登记号

• CAS号: 42522-59-8
• EC号: 200-835-2
• MDL号: MFCD00144783
• PubChem SID: 24872550; 162244304; 24882052
• PubChem CID: 10820511

理论计算性质

• Acid pKa: 2.4752705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7650728
• LogD (pH = 7.4): -4.472135
• Log P: 0.21186902
• 摩尔折射率: 23.5623 cm^3
• 极化性: 9.383458 Å^3
• 极化表面积: 74.6 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

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 133-135°C; 134-136 °C(lit.)
• 闪点: 2 °C; 35.6 °F
• 质量偏移: M+3

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 20/22-36/37/38
• 安全公开号: 16-36/37; 26-36
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302 + H332-H319; H302-H315-H319-H332-H335
• GHS警示性声明: P210-P305 + P351 + P338; P261-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2

产品相关信息

• 浓度: 1 mg/mL in acetonitrile
• 级别: drug standard
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 121.05 by atom % calculation
• 线性分子式: CD3CH(CO2)2 / H2O; CD3CH(CO2H)2

详细说明

Sigma Aldrich - 490318

包装
250 mg in glass bottle
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 - M318862

An isotope labelled derivative of Methylmalonic Acid (M318860), binds with coenzyme A to form methylmalonyl-CoA, also a metabolic intermediate transformed to succinic acid (SA) by a vitamin B12-dependent catalytic step, and is broadly used as a clinical b

参考文献

• Pedersen, T., et al.: J. Chromatogr., B: Anal. Technol. Biomed. Life Sci., 879, 1502 (2011)