1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethan-1-one

• ChemBase编号: 43203
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1(c(c(ccc1O)C(=O)C)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc(c1O)C(=O)C)C
• InChI: InChI=1S/C11H15NO3/c1-7(13)8-4-5-10(14)9(11(8)15)6-12(2)3/h4-5,14-15H,6H2,1-3H3
• InChIKey: IUUBPSBZCWWBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethanone
• 别名: 1-{2,4-Dihydroxy-3-[(dimethylamino)methyl]phenyl}ethan-1-one; 2',4'-Dihydroxy-3'-[(dimethylamino)methyl]acetophenone; 1-{3-[(Dimethylamino)methyl]-2,4-dihydroxyphenyl}-1-ethanone

登记号

• MDL号: MFCD08443990
• PubChem SID: 162047966
• PubChem CID: 18526091

理论计算性质

• Acid pKa: 6.726036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89439154
• LogD (pH = 7.4): 0.22269712
• Log P: 0.22843434
• 摩尔折射率: 58.9653 cm^3
• 极化性: 22.324688 Å^3
• 极化表面积: 60.77 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: 106 - 108 °C; 106-108°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%