copper(2+) ion (2R,3R)-2,3-dihydroxybutanedioate hydrate

• ChemBase ID: 152624
• Molecular Formular: C4H6CuO7
• Molecular Mass: 229.63224
• Monoisotopic Mass: 228.94095003
• SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.O.[Cu+2]
• Canonical SMILES: O[C@H]([C@H](C(=O)[O-])O)C(=O)[O-].O.[Cu+2]
• InChI: InChI=1S/C4H6O6.Cu.H2O/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H2/q;+2;/p-2/t1-,2-;;/m1../s1
• InChIKey: MAUZTCHAIPUZJB-OLXYHTOASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion (2R,3R)-2,3-dihydroxybutanedioate hydrate
• IUPAC Traditional name: copper(2+) ion (+)-tartrate hydrate
• Synonyms: Cupric tartrate hydrate; Tartaric acid cupric salt; Copper(II) tartrate hydrate; 酒石酸铜 水合物; 酒石酸铜盐; 酒石酸铜(II) 水合物

Database IDs

• CAS Number: 946843-80-7
• EC Number: 212-425-0
• Beilstein Number: 4166088
• PubChem SID: 162246768; 24882098
• PubChem CID: 71311562

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~275 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: ≥95.0% (calc. on dry substance, RT)
• Impurities: 5-15% water
• Linear Formula: [-CH(OH)CO2]2Cu·xH2O

DETAILS

Sigma Aldrich - 61243

Packaging
25 g in poly bottle