disodium trioxocyclopent-1-ene-1,2-bis(olate)

• ChemBase ID: 147823
• Molecular Formular: C5Na2O5
• Molecular Mass: 186.03004
• Monoisotopic Mass: 185.95411166
• SMILES: C1(=C(C(=O)C(=O)C1=O)[O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C1=C([O-])C(=O)C(=O)C1=O.[Na+].[Na+]
• InChI: InChI=1S/C5H2O5.2Na/c6-1-2(7)4(9)5(10)3(1)8;;/h6-7H;;/q;2*+1/p-2
• InChIKey: OQXLFPHHAAAVKQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium trioxocyclopent-1-ene-1,2-bis(olate)
• IUPAC Traditional name: disodium trioxocyclopent-1-ene-1,2-bis(olate)
• Synonyms: 4,5-Dihydroxy-4-cyclopentene-1,2,3-trione disodium salt; Croconic acid disodium salt; 1,2-Dihydroxy-3,4,5-trioxocyclopentene disodium salt; 巴豆酸 二钠盐; 4,5-二羟基-4-环戊烯-1,2,3-三酮 二钠盐; 巴豆酸钠

Database IDs

• CAS Number: 14379-00-1
• MDL Number: MFCD00191954
• PubChem SID: 162242006; 24864398
• PubChem CID: 12120285

CALCULATED PROPERTIES

• Acid pKa: 4.9381146
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6134895
• LogD (pH = 7.4): -2.3750312
• Log P: 0.053180877
• Molar Refractivity: 51.2418 cm^3
• Polarizability: 10.211624 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5Na2O5

DETAILS

Sigma Aldrich - 391719

Packaging
1 g in glass bottle