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

• ChemBase ID: 133527
• Molecular Formular: C6H7Na3O8
• Molecular Mass: 276.08429
• Monoisotopic Mass: 275.98340003
• SMILES: C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].O.[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CC(C(C(=O)[O-])O)C(=O)[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H8O7.3Na.H2O/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);;;;1H2/q;3*+1;/p-3
• InChIKey: BPEHKAXIRZOKIS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 1-hydroxypropane-1,2,3-tricarboxylate hydrate
• IUPAC Traditional name: trisodium hydrate isocitrate
• Synonyms: DL-Isocitric acid trisodium salt hydrate; threo-DsLs-Isocitric acid trisodium salt hydrate; 苏式-DsLs-异柠檬酸三钠盐 水合物; DL-异柠檬酸 三钠盐 水合物

Database IDs

• CAS Number: 1637-73-6(anhydrous)
• MDL Number: MFCD00149284
• PubChem SID: 162227804; 24895923
• PubChem CID: 71306851

CALCULATED PROPERTIES

• 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
• Acid pKa: 3.0683239
• H Acceptors: 7
• H Donor: 1

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥93%; 97%
• Empirical Formula (Hill Notation): C6H5Na3O7 · xH2O