dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate

• ChemBase ID: 150751
• Molecular Formular: C12H14O16Zn3
• Molecular Mass: 610.36996
• Monoisotopic Mass: 605.81561037
• SMILES: C1C(=O)O[Zn]OC(=O)C1(CC(=O)O[Zn]OC(=O)CC1(CC(=O)O[Zn]OC1=O)O)O.O.O
• Canonical SMILES: O=C(CC1(O)CC(=O)O[Zn]OC1=O)O[Zn]OC(=O)CC1(O)CC(=O)O[Zn]OC1=O.O.O
• InChI: InChI=1S/2C6H8O7.2H2O.3Zn/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2;;;/q;;;;3*+2/p-6
• InChIKey: OXAGUGIXGVHDGD-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
• IUPAC Traditional name: dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
• Synonyms: Citric acid zinc salt; Zinc citrate tribasic dihydrate; Zinc citrate dihydrate; Zinc citrate dihydrate; Zinc citrate tribasic dihydrate; 柠檬酸 锌盐; 柠檬酸锌 三元 二水合物; 柠檬酸锌 二水合物; 柠檬酸锌 二水合物; 柠檬酸三锌 二水合物

Database IDs

• CAS Number: 5990-32-9
• EC Number: 208-901-2
• MDL Number: MFCD00150587
• Beilstein Number: 3819614
• PubChem SID: 24890312; 24871717; 162244911
• PubChem CID: 71311483

CALCULATED PROPERTIES

• Acid pKa: 11.573981
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.5272005
• LogD (pH = 7.4): -2.527229
• Log P: -4.6272
• Molar Refractivity: 65.6822 cm^3
• Polarizability: 38.944748 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 334 °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: ≥98.0% (calc. based on dry substance, KT); 97%
• Grade: purum
• Impurities: 5-10% water
• Linear Formula: (C6H5O7)2Zn3 · 2H2O

DETAILS

Sigma Aldrich - 480762

Packaging
100, 500 g in glass bottle