{4-[(dimethylamino)methyl]-3-fluorophenyl}boronic acid hydrochloride

• ChemBase编号: 242127
• 分子式: C9H14BClFNO2
• 平均质量: 233.4753632
• 单一同位素质量: 233.07901499
• SMILES: c1(c(cc(B(O)O)cc1)F)CN(C)C.Cl
• Canonical SMILES: CN(Cc1ccc(cc1F)B(O)O)C.Cl
• InChI: InChI=1S/C9H13BFNO2.ClH/c1-12(2)6-7-3-4-8(10(13)14)5-9(7)11;/h3-5,13-14H,6H2,1-2H3;1H
• InChIKey: DVDVVRWHHOBPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(dimethylamino)methyl]-3-fluorophenyl}boronic acid hydrochloride
• IUPAC传统名: 4-[(dimethylamino)methyl]-3-fluorophenylboronic acid hydrochloride
• 别名: {4-[(dimethylamino)methyl]-3-fluorophenyl}boronic acid hydrochloride

登记号

• MDL号: MFCD22565984
• PubChem SID: 164298037
• PubChem CID: 71756946

理论计算性质

• Acid pKa: 8.613745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2885403
• LogD (pH = 7.4): 1.3090618
• Log P: 1.4566574
• 摩尔折射率: 49.3626 cm^3
• 极化性: 20.24596 Å^3
• 极化表面积: 43.7 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: 156 - 158°C
• 疏水性(logP): 1.572

产品相关信息

• 纯度: 95%