(3S,4S,5R)-oxane-2,3,4,5-tetrol

• ChemBase编号: 144873
• 分子式: C5H10O5
• 平均质量: 150.1299
• 单一同位素质量: 150.05282342
• SMILES: C1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O
• Canonical SMILES: O[C@@H]1COC([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1
• InChIKey: SRBFZHDQGSBBOR-AGQMPKSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S,5R)-oxane-2,3,4,5-tetrol
• IUPAC传统名: (3S,4S,5R)-oxane-2,3,4,5-tetrol
• 别名: D-来苏糖; D-来苏糖; D-(-)-来苏糖; D-Lyxose; D-Lyxopyranose; D-(-)-Lyxose

登记号

• CAS号: 1114-34-7
• EC号: 214-212-8
• MDL号: MFCD00064362
• Beilstein号: 1723083
• 默克索引号: 145641
• PubChem SID: 162239085; 24853173; 24882286
• PubChem CID: 439240

理论计算性质

• Acid pKa: 11.310624
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3022048
• LogD (pH = 7.4): -2.3022575
• Log P: -2.3022044
• 摩尔折射率: 29.9609 cm^3
• 极化性: 12.6405 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear, colorless
• 熔点: 108-112 °C(lit.); 109-115°C
• 密度: 1.545
• 比旋光度: [α]20/D -14.0±0.5°, 1 hr, c = 6% in H2O; [α]25/D -13.8°, c = 4 in H2O

安全信息

• 保存注意事项: Hygroscopic
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (sum of enantiomers, HPLC); 99%
• Empirical Formula (Hill Notation): C5H10O5

详细说明

Sigma Aldrich - 220477

包装
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 220477.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 63010

Other Notes
用作手性结构单元1,2