disodium tetrahydroxybutanedioate

• ChemBase ID: 108606
• Molecular Formular: C4H4Na2O8
• Molecular Mass: 226.0493
• Monoisotopic Mass: 225.97015565
• SMILES: [Na+].[Na+].OC(O)(C(=O)[O-])C(O)(O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(C(C(=O)[O-])(O)O)(O)O.[Na+].[Na+]
• InChI: InChI=1S/C4H6O8.2Na/c5-1(6)3(9,10)4(11,12)2(7)8;;/h9-12H,(H,5,6)(H,7,8);;/q;2*+1/p-2
• InChIKey: JSKIAGGRMZDKAV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetrahydroxybutanedioate
• IUPAC Traditional name: dipotassium tetrahydroxybutanedioate
• Synonyms: TETRAHYDROXYSUCCINIC ACID; DIHYDROXYTARTARIC ACID, Na₂ SALT, DIHYDRATE

Database IDs

• CAS Number: 866-17-1
• PubChem SID: 162094327
• PubChem CID: 70084

CALCULATED PROPERTIES

• Acid pKa: 1.9697725
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.633448
• LogD (pH = 7.4): -8.592298
• Log P: -1.9037895
• Molar Refractivity: 50.9724 cm^3
• Polarizability: 12.143085 Å^3
• Polar Surface Area: 161.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208035

MP Biomedicals Rare Chemical collection