(4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase编号: 87640
• 分子式: C14H22BClN2O3
• 平均质量: 312.60008
• 单一同位素质量: 312.14120065
• SMILES: Cl.B(c1ccc(cc1)C(=O)NCCN1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN1CCCCC1)O.Cl
• InChI: InChI=1S/C14H21BN2O3.ClH/c18-14(12-4-6-13(7-5-12)15(19)20)16-8-11-17-9-2-1-3-10-17;/h4-7,19-20H,1-3,8-11H2,(H,16,18);1H
• InChIKey: WEPTXOJQSHKUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC传统名: 4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
• 别名: 4-[2-(1-哌啶基)乙基氨甲酰基]苯硼酸盐酸盐; 4-Borono-N-[2-(piperidin-1-yl)ethyl]benzamide hydrochloride; 4-{[2-(Piperidin-1-yl)ethyl]carbamoyl}benzeneboronic acid hydrochloride 98%; 4-[2-(1-Piperidinyl)ethylaminocarbonyl]phenylboronic acid hydrochloride; 4-[2-(1-Piperidinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride

登记号

• CAS号: 957060-72-9
• MDL号: MFCD09027221
• PubChem SID: 162074680
• PubChem CID: 44119179

理论计算性质

• Acid pKa: 8.738837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4127347
• LogD (pH = 7.4): 0.36589164
• Log P: 0.74215585
• 摩尔折射率: 74.7397 cm^3
• 极化性: 30.054749 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: 160-161°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: 98%