trisodium 1-hydroxy-3-oxopropane-1,2,3-tricarboxylate

• ChemBase ID: 130554
• Molecular Formular: C6H3Na3O8
• Molecular Mass: 272.05253
• Monoisotopic Mass: 271.9520999
• SMILES: C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(C(=O)C(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H6O8.3Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;;;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3
• InChIKey: WSDSCXNEGCRTMS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 1-hydroxy-3-oxopropane-1,2,3-tricarboxylate
• IUPAC Traditional name: trisodium 3-oxalomalate
• Synonyms: Oxalomalic acid trisodium salt; α-羟基-β-草酰琥珀酸; 草酰苹果酸 三钠盐

Database IDs

• CAS Number: 89304-26-7
• MDL Number: MFCD00056721
• PubChem SID: 162224832; 24897945
• PubChem CID: 24941211

CALCULATED PROPERTIES

• Acid pKa: 2.1213906
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -6.860807
• LogD (pH = 7.4): -10.427797
• Log P: -1.0897429
• Molar Refractivity: 69.0242 cm^3
• Polarizability: 14.354916 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 5
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ~95%