2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

• ChemBase编号: 104116
• 分子式: C12H16O7
• 平均质量: 272.25124
• 单一同位素质量: 272.08960285
• SMILES: OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
• InChIKey: BJRNKVDFDLYUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
• IUPAC传统名: ursin
• 别名: Hydroquinone β-D-glucopyranoside; 4-Hydroxyphenyl-β-D-glucopyranoside; p-Arbutin; ARBUTIN

登记号

• CAS号: 497-76-7
• EC号: 207-850-3
• PubChem SID: 162091520
• PubChem CID: 346

理论计算性质

• Acid pKa: 9.820456
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.90197355
• LogD (pH = 7.4): -0.9035902
• Log P: -0.9019529
• 摩尔折射率: 62.1642 cm^3
• 极化性: 25.27814 Å^3
• 极化表面积: 119.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 196-198°C

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: CE8863000

详细说明

MP Biomedicals - 02154793

(Hydroquinone β-D-glucopyranoside) Crystalline Synthetic

MP Biomedicals - 05215169

MP Biomedicals Rare Chemical collection