sodium (2R)-2-hydroxy(3-13C)propanoate

• ChemBase编号: 136602
• 分子式: C3H5NaO3
• 平均质量: 113.05242484
• 单一同位素质量: 113.01699314
• SMILES: [13CH3][C@@H](C(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H](O)[13CH3].[Na+]
• InChI: InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m0./s1/i1+1
• InChIKey: NGSFWBMYFKHRBD-UEORGECYSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2R)-2-hydroxy(3-^1^3C)propanoate
• IUPAC传统名: sodium (2R)-2-hydroxy(3-^1^3C)propanoate
• 别名: L-乳酸-3-13C 钠盐 溶液; L-乳酸钠-3-13C 溶液; L-Lactic acid-3-13C sodium salt solution; Sodium L-lactate-3-13C solution

登记号

• CAS号: 201595-70-2
• MDL号: MFCD00084067
• PubChem SID: 162230872; 24872519
• PubChem CID: 23696283

理论计算性质

• Acid pKa: 3.7849424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• 摩尔折射率: 29.6769 cm^3
• 极化性: 7.4274864 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 折射率: n20/D 1.42
• 比旋光度: [α]25/D -12°, c = 1 in H2O
• 质量偏移: M+1

安全信息

• 德国WGK号: -; 1

产品相关信息

• 浓度: 45-55 % (w/w) in H2O
• 同位素纯度: 99 atom % 13C
• 适用性: S & P tested
• 简要说明: Packaged as gram of solution, 45-55% (w/w)
• Mol. Weight: mol wt 113.05 by atom % calculation
• 线性分子式: 13CH3CH(OH)CO2Na

详细说明

Sigma Aldrich - 490040

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.

Sigma Aldrich - 721336

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.