(3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase编号: 91580
• 分子式: C13H20BClN2O3
• 平均质量: 298.5735
• 单一同位素质量: 298.12555059
• SMILES: N1(CCCC1)CCNC(=O)c1cccc(c1)B(O)O.Cl
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NCCN1CCCC1.Cl
• InChI: InChI=1S/C13H19BN2O3.ClH/c17-13(15-6-9-16-7-1-2-8-16)11-4-3-5-12(10-11)14(18)19;/h3-5,10,18-19H,1-2,6-9H2,(H,15,17);1H
• InChIKey: WUPWGLGHPLQRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC传统名: 3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
• 别名: 3-[2-(1-吡咯烷基)乙基氨甲酰基]苯硼酸盐酸盐; 3-[(2-Pyrrolidin-1-ylethyl)carbamoyl]benzeneboronic acid hydrochloride 98%; (3-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)boronic acid hydrochloride; 3-[2-(1-Pyrrolidinyl)ethylaminocarbonyl]phenylboronic acid hydrochloride; 3-[2-(1-Pyrrolidinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride

登记号

• CAS号: 957061-03-9
• MDL号: MFCD09027257
• PubChem SID: 162078279
• PubChem CID: 44119733

理论计算性质

• Acid pKa: 8.777188
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9036787
• LogD (pH = 7.4): -0.118986994
• Log P: 0.28361517
• 摩尔折射率: 70.1387 cm^3
• 极化性: 28.214443 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%