disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate

• ChemBase编号: 132967
• 分子式: C3H5Na2O7P
• 平均质量: 230.020901
• 单一同位素质量: 229.95682769
• SMILES: C([C@H](C(=O)[O-])O)OP(=O)(O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H](COP(=O)(O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C3H7O7P.2Na/c4-2(3(5)6)1-10-11(7,8)9;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;/q;2*+1/p-2/t2-;;/m1../s1
• InChIKey: RGCJWQYUZHTJBE-YBBRRFGFSA-L

名称和登记号

名称

• IUPAC标准名: disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate
• IUPAC传统名: disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate
• 别名: (-)-Disodium D-3-phosphoglycerate; D-Glycerate 3-phosphate disodium salt; D-(-)-3-Phosphoglyceric acid disodium salt

登记号

• CAS号: 80731-10-8
• MDL号: MFCD00069569
• Beilstein号: 3767836
• PubChem SID: 162227244; 24898988
• PubChem CID: 16219906

理论计算性质

• Acid pKa: 1.3022122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.057131
• LogD (pH = 7.4): -8.3535385
• Log P: -1.6423055
• 摩尔折射率: 40.9718 cm^3
• 极化性: 12.718082 Å^3
• 极化表面积: 129.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble50 mg/mL, clear, colorless to faintly yellow
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-68/20/21/22; 36/37/38
• 安全公开号: 26-36; 26-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H371
• GHS警示性声明: P260-P305 + P351 + P338; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ~95% (enzymatic); ≥93%
• 杂质: ≤0.5% Pi; ≤2% methanol; ≤3% ethanol
• Empirical Formula (Hill Notation): C3H5Na2O7P

详细说明

Sigma Aldrich - P8877

包装
10 mg in autosmp vl
Biochem/physiol Actions
3-Phosphoglyceric acid is an intermediate in glycolysis. It also a precursor in the formation of serine.