disodium dihydroxypropanedioate

• ChemBase ID: 152661
• Molecular Formular: C3H2Na2O6
• Molecular Mass: 180.02392
• Monoisotopic Mass: 179.96467635
• SMILES: C(=O)(C(C(=O)[O-])(O)O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(C(=O)[O-])(O)O.[Na+].[Na+]
• InChI: InChI=1S/C3H4O6.2Na/c4-1(5)3(8,9)2(6)7;;/h8-9H,(H,4,5)(H,6,7);;/q;2*+1/p-2
• InChIKey: HMBGDJCPFGQLIO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium dihydroxypropanedioate
• IUPAC Traditional name: disodium dihydroxypropanedioate
• Synonyms: Dihydroxymalonic acid disodium salt; Ketomalonic acid disodium salt; Mesoxalic acid disodium salt monohydrate; Sodium mesoxalate monohydrate; 中草酸 二钠盐 一水合物; 二羟基丙二酸 二钠盐; 酮丙二酸 二钠盐; 丙酮二酸钠 一水合物

Database IDs

• CAS Number: 31635-99-1
• EC Number: 250-741-0
• MDL Number: MFCD00078130
• Beilstein Number: 4924524
• PubChem SID: 24886292; 162246804
• PubChem CID: 6097181

CALCULATED PROPERTIES

• Acid pKa: 1.7318885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.1034226
• LogD (pH = 7.4): -7.8668385
• Log P: -1.0837705
• Molar Refractivity: 43.5426 cm^3
• Polarizability: 8.884947 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (RT)
• Linear Formula: (HO)2C(COONa)2

DETAILS

Sigma Aldrich - 71740

Packaging
10, 50 g in glass bottle