(2S)-2-hydroxy(1-13C)propanoic acid

• ChemBase编号: 136169
• 分子式: C3H6O3
• 平均质量: 91.07059484
• 单一同位素质量: 91.03504889
• SMILES: C[C@@H]([13C](=O)O)O
• Canonical SMILES: O[13C](=O)[C@@H](O)C
• InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/i3+1
• InChIKey: JVTAAEKCZFNVCJ-NSQKCYGPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy(1-^1^3C)propanoic acid
• IUPAC传统名: (2S)-2-hydroxy(1-^1^3C)propanoic acid
• 别名: L-乳酸-1-13C 溶液; L-Lactic acid-1-13C solution; (S)-2-Hydroxypropionic acid-1-13C; Sarcolactic acid-1-13C; L-Lactic acid-1-13C

登记号

• MDL号: MFCD08702847
• PubChem SID: 162230440
• PubChem CID: 16217546

理论计算性质

• Acid pKa: 3.7849424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• 摩尔折射率: 18.8398 cm^3
• 极化性: 7.546188 Å^3
• 极化表面积: 57.53 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

• 熔点: 53 °C(lit.)
• 闪点: 113 °C; 235.4 °F
• 比旋光度: [α]25/D -8.5°, c = 1 in H2O
• 质量偏移: M+1

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/38; 38-41
• 安全公开号: 26-39; 36
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H315-H318; H315-H319
• GHS警示性声明: P280-P305 + P351 + P338; P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98% (CP)
• 浓度: 85 % (w/w) in H2O
• 同位素纯度: 99 atom % 13C
• 简要说明: Packaged as gram of solution
• Mol. Weight: mol wt 90.06 by atom % calculation; mol wt 91.06 by atom % calculation
• 线性分子式: CH3CH(OH)13CO2H

详细说明

Sigma Aldrich - 738778

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 - 606057

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.