7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 61757
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C16H19NO4/c18-10-11-3-5-17(6-4-11)9-12-7-16(20)21-15-8-13(19)1-2-14(12)15/h1-2,7-8,11,18-19H,3-6,9-10H2
• InChIKey: JOKJIQGQZNJJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}chromen-2-one
• 别名: 7-hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2H-chromen-2-one; 7-Hydroxy-4-{[4-(hydroxymethyl)piperidin-1-yl]-methyl}-2H-chromen-2-one

登记号

• MDL号: MFCD20444440
• PubChem SID: 162027498
• PubChem CID: 56828263

理论计算性质

• Acid pKa: 7.3829494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2369686
• LogD (pH = 7.4): 0.2975427
• Log P: 0.33414498
• 摩尔折射率: 79.8553 cm^3
• 极化性: 30.618427 Å^3
• 极化表面积: 70.0 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: 64 - 66 °C; 64-66°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%