sodium 3-carboxy-2,3-dihydroxypropanoate hydrate

• ChemBase ID: 155840
• Molecular Formular: C4H7NaO7
• Molecular Mass: 190.08395
• Monoisotopic Mass: 190.00894685
• SMILES: C(C(C(=O)[O-])O)(C(=O)O)O.O.[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(=O)O)O)O.O.[Na+]
• InChI: InChI=1S/C4H6O6.Na.H2O/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H2/q;+1;/p-1
• InChIKey: LLVQEXSQFBTIRD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-carboxy-2,3-dihydroxypropanoate hydrate
• IUPAC Traditional name: sodium 3-carboxy-2,3-dihydroxypropanoate hydrate
• Synonyms: L-(+)-Tartaric acid monosodium salt; Sodium hydrogen tartrate monohydrate; Sodium bitartrate monohydrate; L-(+)-酒石酸 单钠盐; 酒石酸氢钠 一水合物; 重酒石酸钠 一水合物

Database IDs

• CAS Number: 6131-98-2
• EC Number: 208-400-9
• MDL Number: MFCD00150038
• Beilstein Number: 6099125
• PubChem SID: 24886247; 162249978; 24886246
• PubChem CID: 23678966

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 37.0505 cm^3
• Polarizability: 10.751013 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Optical Rotation: [α]20/D +21±2°, c = 1% in H2O; [α]20/D +22±1°, c = 1% in H2O
• Absorption Wavelength: λ: 260 nm Amax: 0.01; λ: 280 nm Amax: 0.01
• pH: 2.5-4.0 (25 °C, 0.1 M in H2O)

Safety Information

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

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T)
• Grade: purum p.a.
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; K: ≤100 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 0.1 M in H2O
• Product Line: BioUltra
• Empirical Formula (Hill Notation): C4H5NaO6 · H2O