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

• ChemBase编号: 2855
• 分子式: C6H10O7
• 平均质量: 194.1394
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• IUPAC传统名: glucuronate; D-glucuronic acid
• 别名: 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

登记号

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

理论计算性质

JChem

• Acid pKa: 3.207791
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• 摩尔折射率: 35.7908 cm^3
• 极化性: 15.209947 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.3
• LOG S: 0.18
• 溶解度: 2.95e+02 g/l

分子性质

理化性质

• 溶解度: 485 mg/mL [HMP experimental]
• 熔点: 157-161 °C; 159-161 °C(lit.)
• 比旋光度: [α]20/D +36.0±2°, 2 hr, c = 6% in H2O
• 疏水性(logP): -2.57 [HANSCH,C ET AL. (1995)]; -2.692

安全信息

• RTECS编号: LZ8836600
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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

详细说明

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