(3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase编号: 91635
• 分子式: C13H22BClN2O3
• 平均质量: 300.58938
• 单一同位素质量: 300.14120065
• SMILES: B(c1cc(ccc1)C(=O)NCCN(CC)CC)(O)O.Cl
• Canonical SMILES: CCN(CCNC(=O)c1cccc(c1)B(O)O)CC.Cl
• InChI: InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)9-8-15-13(17)11-6-5-7-12(10-11)14(18)19;/h5-7,10,18-19H,3-4,8-9H2,1-2H3,(H,15,17);1H
• InChIKey: CXICYVWYLASJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC传统名: 3-{[2-(diethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
• 别名: 3-{[2-(Diethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride 97%; (3-((2-(Diethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

登记号

• CAS号: 957061-01-7
• MDL号: MFCD09027256
• PubChem SID: 162078334
• PubChem CID: 44119693

理论计算性质

• Acid pKa: 8.473307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.143594
• LogD (pH = 7.4): -0.45204064
• Log P: 0.363827
• 摩尔折射率: 72.0949 cm^3
• 极化性: 28.939978 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%