(4-{[(methylcarbamothioyl)amino]carbamoyl}phenyl)boronic acid

• ChemBase编号: 87621
• 分子式: C9H12BN3O3S
• 平均质量: 253.08588
• 单一同位素质量: 253.06924266
• SMILES: OB(c1ccc(cc1)C(=O)NNC(=S)NC)O
• Canonical SMILES: CNC(=S)NNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BN3O3S/c1-11-9(17)13-12-8(14)6-2-4-7(5-3-6)10(15)16/h2-5,15-16H,1H3,(H,12,14)(H2,11,13,17)
• InChIKey: CLSXNKYLPSMHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(methylcarbamothioyl)amino]carbamoyl}phenyl)boronic acid
• IUPAC传统名: 4-[(methylcarbamothioyl)aminocarbamoyl]phenylboronic acid
• 别名: 4-[2-(甲基硫代氨甲酰基)肼基羰基]苯硼酸; 2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide; 4-{[2-(Methylcarbamothioyl)hydrazino]carbonyl}benzeneboronic acid 98%; 4-[2-(Methylaminothiocarbonyl)hydrazinecarbonyl]phenylboronic acid; 4-[2-(Methylcarbamothioyl)hydrazinocarbonyl]benzeneboronic acid

登记号

• CAS号: 957060-78-5
• MDL号: MFCD09027245
• PubChem SID: 162074661
• PubChem CID: 44119174

理论计算性质

• Acid pKa: 8.578486
• 质子受体: 3
• 质子供体: 5
• LogD (pH = 5.5): 0.61933964
• LogD (pH = 7.4): 0.5919669
• Log P: 0.6197
• 摩尔折射率: 64.1121 cm^3
• 极化性: 25.777779 Å^3
• 极化表面积: 93.62 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: 170-171°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: 98%