(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid hydrate

• ChemBase编号: 104604
• 分子式: C6H10O8
• 平均质量: 210.1388
• 单一同位素质量: 210.03756728
• SMILES: O.O[C@H]1C(=O)O[C@H]([C@H](O)C(=O)O)[C@@H]1O
• Canonical SMILES: OC(=O)[C@H]([C@H]1OC(=O)[C@@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C6H8O7.H2O/c7-1-2(8)6(12)13-4(1)3(9)5(10)11;/h1-4,7-9H,(H,10,11);1H2/t1-,2-,3+,4+;/m1./s1
• InChIKey: NPFKVZHSFSFLPU-QGBSHYGGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid hydrate
• IUPAC传统名: (S)-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl](hydroxy)acetic acid hydrate
• 别名: D-Glucaric acid-1,4-lactone; D-Saccharolactone; D-Saccharic acid 1,4-lactone monohydrate; 1,4-Lactone-D-glucaric Acid Monohydrate; D-Glucaro-1,4-lactone Monohydrate; D-SACCHARIC ACID 1,4-LACTONE MONOHYDRATE

登记号

• CAS号: 61278-30-6; 389-36-6
• EC号: 206-865-2
• MDL号: MFCD00149334
• Beilstein号: 85594
• PubChem SID: 162092787; 24899420
• PubChem CID: 20055579

理论计算性质

• Acid pKa: 3.0635793
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.8292956
• LogD (pH = 7.4): -5.891565
• Log P: -2.4249988
• 摩尔折射率: 34.6462 cm^3
• 极化性: 14.693422 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble50 mg/mL, clear, colorless to faintly yellow; Methanol; Water
• 外观: White Solid
• 熔点: 89-92°C; 91-93°C

安全信息

• 保存条件: 2-8°C; Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C6H8O7 · H2O

详细说明

Sigma Aldrich - S0375

包装
1, 5 g in poly bottle
250 mg in poly bottle

Sigma Aldrich - 49105

Other Notes
Inhibitor of β-glucuronidase from Littorina littorea1

Toronto Research Chemicals - G415600

Anticancer agent.