potassium 2-(hydrogen phosphonatooxy)(3-13C)prop-2-enoic acid

• ChemBase编号: 135111
• 分子式: C3H4KO6P
• 平均质量: 207.12497584
• 单一同位素质量: 206.941611
• SMILES: [13CH2]=C(C(=O)O)OP(=O)(O)[O-].[K+]
• Canonical SMILES: OC(=O)C(=[13CH2])OP(=O)(O)[O-].[K+]
• InChI: InChI=1S/C3H5O6P.K/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8);/q;+1/p-1/i1+1
• InChIKey: SOSDSEAIODNVPX-YTBWXGASSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-(hydrogen phosphonatooxy)(3-^1^3C)prop-2-enoic acid
• IUPAC传统名: potassium 2-(hydrogen phosphonatooxy)(3-^1^3C)prop-2-enoic acid
• 别名: 磷烯醇丙酮酸-3-13C 钾盐; Phospho(enol)pyruvic acid-3-13C potassium salt

登记号

• PubChem SID: 24880619; 162229386
• PubChem CID: 23697314

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• 摩尔折射率: 29.01 cm^3
• 极化性: 11.825219 Å^3
• 极化表面积: 106.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 0.7594135

分子性质

理化性质

• 熔点: 175 °C (dec.)(lit.)
• 质量偏移: M+1

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 207.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H4KO6P

详细说明

Sigma Aldrich - 571237

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.