(2s,5s)-2-phenyl-1,3-dioxan-5-ol

• ChemBase编号: 70339
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: O1[C@@H](OC[C@@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CO[C@@H](OC1)c1ccccc1
• InChI: InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+
• InChIKey: BWKDAAFSXYPQOS-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2s,5s)-2-phenyl-1,3-dioxan-5-ol
• IUPAC传统名: (2s,5s)-2-phenyl-1,3-dioxan-5-ol
• 别名: 2-苯基-1,3-二噁唑-5-醇; 顺式-1,3-O-苄烯丙三醇; cis-1,3-O-Benzylideneglycerol; cis-2-Phenyl-1,3-dioxan-5-ol; cis-5-Hydroxy-2-phenyl-1,3-dioxane; cis-2-Phenyl-1,3-dioxan-5-ol; cis-1,3-O-Benzylideneglycerol

登记号

• CAS号: 4141-19-9
• MDL号: MFCD00274343
• PubChem SID: 24869610; 162036059
• PubChem CID: 74362

理论计算性质

• Acid pKa: 13.667438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3260652
• LogD (pH = 7.4): 1.326065
• Log P: 1.3260652
• 摩尔折射率: 47.3997 cm^3
• 极化性: 18.967293 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Benzene; Chloroform
• 外观: White Solid
• 熔点: 83-86 °C(lit.); 83-86°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: -
• TSCA收录: false
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C10H12O3

详细说明

Sigma Aldrich - 459860

包装
5 g in glass bottle
Application
Reactant involved in synthesis of biologically active molecules including:
• Arachidonoylglycerol mimetics selective for CB1 receptors1
• Core disaccharides from Streptococcus pneumoniae type 23F capsular polysaccharide antigen†
• Anionic demdrimers for use as antibacterial agents2Reactant involved in synthesis of:
• Isoglycerol methacrylate-lactide amphiphilic block copolymers and supramolecular aggregates3
• Hyperbranched polyalkenamer-polyesters via acyclic diene metathesis polymerization4
• Protected branched glycerol oligomer5