sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 129524
• Molecular Formular: C6H11NaO7
• Molecular Mass: 218.13711
• Monoisotopic Mass: 218.04024697
• SMILES: [Na+].[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.[Na+]
• InChI: InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
• InChIKey: UPMFZISCCZSDND-JJKGCWMISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: sodium D-gluconate
• Synonyms: Sodium D-gluconate; Sodium gluconate; D-Gluconic acid sodium salt; D-Gluconic acid sodium salt; D-Gluconate sodium salt; Sodium D-gluconate; 2,3,4,5,6-Pentahydroxycaproic acid sodium salt; Sodium gluconate; D-葡萄糖酸 钠盐; D-葡萄糖酸钠; 2,3,4,5,6-五羟基己酸 钠盐; D-葡萄糖酸 钠盐; D-葡萄糖酸盐 钠盐; D-葡萄糖酸钠; 葡萄糖酸钠

Database IDs

• CAS Number: 527-07-1
• EC Number: 208-407-7
• MDL Number: MFCD00064210
• Beilstein Number: 3919651
• Merck Index: 144456
• PubChem SID: 24899510; 162223816; 24895358
• PubChem CID: 23672301
• CHEMBL: 1200919
• Chemspider ID: 76397
• Wikipedia Title: Sodium_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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 200-205 °C (dec.); 206 °C (dec.)(lit.); ca 206°C dec.
• Optical Rotation: [α]20/D +12±0.5°, c = 20% in H2O; [α]23/D +12.1°, c = 1.75 in H2O; +12 (c=20 in water)

Safety Information

• RTECS: LZ5235000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥99%; ≥99.0% (NT); 97%
• Grade: purum; SAJ first grade
• Suitability: meets USP testing specifications
• Linear Formula: HOCH2[CH(OH)]4CO2Na
• Empirical Formula (Hill Notation): C6H11NaO7

DETAILS

Sigma Aldrich - G9005

包装
1 kg in poly bottle
10 kg in poly drum
10 mg in autosmp vl
500 g in poly bottle

Sigma Aldrich - 186333

Packaging
100, 500 g in glass bottle