2-[(2H3)methylamino]acetic acid

• ChemBase编号: 146833
• 分子式: C3H7NO2
• 平均质量: 89.09318
• 单一同位素质量: 89.04767847
• SMILES: CNCC(=O)O
• Canonical SMILES: CNCC(=O)O
• InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
• InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₃)methylamino]acetic acid
• IUPAC传统名: [(^2H₃)methylamino]acetic acid
• 别名: N-甲基-d3-甘氨酸; 肌氨酸-d3（甲基-d3）; N-Methyl-d3-glycine; Sarcosine-d3 (methyl-d3); N-(Methyl-d3)glycine Hydrochloride; (Methyl-d3-amino)acetic Acid Hydrochloride; (Methyl-d3-amino)ethanoic Acid Hydrochloride; N-(Methyl-d3)glycocoll Hydrochloride; (Methyl-d3)glycine Hydrochloride; Sarcosin-d3; Sarcosinic-d3 Acid; Sar-d3; Sarcosine-d3 Hydrochloride

登记号

• CAS号: 118685-91-9; 347840-04-4
• MDL号: MFCD01075434
• PubChem SID: 162241025; 24872803
• PubChem CID: 16213596

理论计算性质

• Acid pKa: 2.0566752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1863375
• LogD (pH = 7.4): -3.1866522
• Log P: -3.186261
• 摩尔折射率: 20.778 cm^3
• 极化性: 8.358352 Å^3
• 极化表面积: 49.33 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; Water
• 外观: White Solid
• 熔点: 159-161°C; 208-212 °C
• 质量偏移: M+3

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 92.09 by atom % calculation
• 线性分子式: CD3NHCH2CO2H

详细说明

Sigma Aldrich - 493120

包装
1 g 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 - S140502

Labelled Sarcosine. Has been found in starfish and sea urchins. It is used as intermediate in the synthesis of antienzyme agents for toothpaste. Found to be a marker for prostate cancer bioagression.

参考文献

• Baumann, et al.: J. Biol. Chem., 21, 563 (1915)
• Novellie, L., et al.: Nature, 173, 450 (1915)
• Arun, S., et al.: Nature, 457, 910 (1915)