(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

• ChemBase ID: 2855
• Molecular Formular: C6H10O7
• Molecular Mass: 194.1394
• Monoisotopic Mass: 194.04265266
• SMILES: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: glucuronate; D-glucuronic acid
• Synonyms: D-(+)-glucuronate; D-(+)-glucuronic acid; D-glucuronate; GCU; Glucosiduronate; Glucosiduronic acid; Glucuronate; Glucuronic acid; alpha-D-glucopyranuronic acid; alpha-D-glucuronic acid; delta-(+)-glucuronate; delta-(+)-glucuronic acid; delta-glucuronate; alpha-delta-glucopyranuronic acid; alpha-delta-glucuronic acid; D-Glucuronic Acid; D-Glucuronic acid; (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Database IDs

• CAS Number: 6556-12-3
• EC Number: 229-486-4
• MDL Number: MFCD00077778
• Beilstein Number: 1727083
• PubChem SID: 160966302; 24872824; 24895203
• PubChem CID: 441478

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 35.7908 cm^3
• Polarizability: 15.209947 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.3
• LOG S: 0.18
• Solubility (Water): 2.95e+02 g/l

PROPERTIES

Physical Property

• Solubility: 485 mg/mL [HMP experimental]
• Melting Point: 157-161 °C; 159-161 °C(lit.)
• Optical Rotation: [α]20/D +36.0±2°, 2 hr, c = 6% in H2O
• Hydrophobicity(logP): -2.57 [HANSCH,C ET AL. (1995)]; -2.692

Safety Information

• RTECS: LZ8836600
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); ≥98% (GC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C6H10O7

DETAILS

DrugBank - DB03156

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - G5269

包装
10 mg in autosmp vl
10, 25, 50, 100 g in poly bottle