zinc(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 130245
• Molecular Formular: C12H22O14Zn
• Molecular Mass: 455.67468
• Monoisotopic Mass: 454.03009738
• SMILES: [Zn+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Zn+2]
• InChI: InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
• InChIKey: WHMDKBIGKVEYHS-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: zinc(2+) ion bis(D-gluconate)
• Synonyms: Zinc gluconate; Gluconic acid zinc salt; Zinc gluconate hydrate; 水合葡(萄)糖酸锌

Database IDs

• CAS Number: 4468-02-4
• EC Number: 224-736-9
• MDL Number: MFCD00868110
• Merck Index: 144456
• PubChem SID: 162224525
• PubChem CID: 443445
• ATC CODE: A12CB02
• Chemspider ID: 391659
• Wikipedia Title: Zinc_gluconate

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C

Safety Information

• RTECS: ZH3750000
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%