{4-[(4H-1,2,4-triazol-4-yl)carbamoyl]phenyl}boronic acid hydrochloride

• ChemBase编号: 88579
• 分子式: C9H10BClN4O3
• 平均质量: 268.4647
• 单一同位素质量: 268.05344828
• SMILES: n1(cnnc1)NC(=O)c1ccc(cc1)B(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)Nn1cnnc1)O.Cl
• InChI: InChI=1S/C9H9BN4O3.ClH/c15-9(13-14-5-11-12-6-14)7-1-3-8(4-2-7)10(16)17;/h1-6,16-17H,(H,13,15);1H
• InChIKey: IXWODWOBVITHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4H-1,2,4-triazol-4-yl)carbamoyl]phenyl}boronic acid hydrochloride
• IUPAC传统名: 4-[(1,2,4-triazol-4-yl)carbamoyl]phenylboronic acid hydrochloride
• 别名: 4-(4H-1,2,4-三唑-4-基氨甲酰基)苯硼酸盐酸盐; 4-(4H-1,2,4-Triazol-4-ylcarbamoyl)benzeneboronic acid hydrochloride 98%; 4-(4H-1,2,4-TRIAZOL-4-YLCARBAMOYL)BENZENEBORONIC ACID HYDROCHLORIDE; 4-(4H-1,2,4-Triazol-4-ylaminocarbonyl)phenylboronic acid hydrochloride; 4-(4H-1,2,4-Triazol-4-ylcarbamoyl)benzeneboronic acid hydrochloride; (4-((4H-1,2,4-Triazol-4-yl)carbamoyl)phenyl)boronic acid hydrochloride

登记号

• CAS号: 850568-29-5
• MDL号: MFCD06659880
• PubChem SID: 162075505
• PubChem CID: 44119541

理论计算性质

• Acid pKa: 8.53059
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1549407
• LogD (pH = 7.4): -1.1853553
• Log P: -1.1545
• 摩尔折射率: 58.7216 cm^3
• 极化性: 22.153128 Å^3
• 极化表面积: 100.27 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: 230-234°C; 230-234°C

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%