trisodium 1-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 108812
• Molecular Formular: C6H5Na3O7
• Molecular Mass: 258.06901
• Monoisotopic Mass: 257.97283534
• SMILES: [Na+].[Na+].[Na+].OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.3Na/c7-3(8)1-2(5(10)11)4(9)6(12)13;;;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3
• InChIKey: HWMVXEKEEAIYGB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 1-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: tripotassium isocitrate
• Synonyms: DL-ISOCITRIC ACID TRISODIUM SALT; SODIUM ISOCITRATE

Database IDs

• CAS Number: 1637-73-6
• EC Number: 216-668-3
• PubChem SID: 162094425
• PubChem CID: 168942

CALCULATED PROPERTIES

• Acid pKa: 3.0683239
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.0456996
• LogD (pH = 7.4): -9.57552
• Log P: -1.4463283
• Molar Refractivity: 68.2274 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate