(4-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase编号: 75774
• 分子式: C11H18BClN2O3
• 平均质量: 272.53622
• 单一同位素质量: 272.10990053
• SMILES: B(c1ccc(cc1)C(=O)NCCN(C)C)(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN(C)C)O.Cl
• InChI: InChI=1S/C11H17BN2O3.ClH/c1-14(2)8-7-13-11(15)9-3-5-10(6-4-9)12(16)17;/h3-6,16-17H,7-8H2,1-2H3,(H,13,15);1H
• InChIKey: UJXAREBBWZJMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
• 别名: 4-[2-(二甲基胺基)乙基氨甲酰基]苯硼酸盐酸盐; (4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride; 4-[2-(Dimethylaminoethyl)aminocarbonyl]phenylboronic acid hydrochloride; 4-[2-(Dimethylamino)ethylcarbamoyl]benzeneboronic acid hydrochloride; 4-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID, HCL; 4-Borono-N-[2-(dimethylamino)ethyl]benzamide hydrochloride; 4-{[2-(Dimethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride

登记号

• CAS号: 850568-22-8
• MDL号: MFCD06656014
• PubChem SID: 162040692
• PubChem CID: 44118749

理论计算性质

• Acid pKa: 8.854554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4243186
• LogD (pH = 7.4): -0.64295465
• Log P: -0.14318708
• 摩尔折射率: 62.5977 cm^3
• 极化性: 25.261919 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

理化性质

• 熔点: 186-190°C; 186-190°C

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 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: 97%; 98%