[4-(dimethylcarbamoyl)phenyl]boronic acid

• ChemBase编号: 64307
• 分子式: C9H12BNO3
• 平均质量: 193.00748
• 单一同位素质量: 193.09102365
• SMILES: C(=O)(c1ccc(B(O)O)cc1)N(C)C
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N(C)C)O
• InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
• InChIKey: QJYYVSIRDJVQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(dimethylcarbamoyl)phenyl]boronic acid
• IUPAC传统名: 4-(dimethylcarbamoyl)phenylboronic acid
• 别名: 4-(N,N-二甲基甲酰氨)苯基硼酸; 4-(N,N-二甲氨基甲酰基)苯硼酸; 4-[(Dimethylamino)carbonyl]benzeneboronic acid; 4-Borono-N,N-dimethylbenzamide; 4-(Dimethylcarbamoyl)benzeneboronic acid 97%; 4-(N,N-Dimethylaminocarbonyl)phenylboronic acid; (4-(Dimethylaminocarbonyl)phenyl)boronic acid; 4-(Dimethylcarbamoyl)benzeneboronic acid; 4-Dimethylcarbamoylphenylboronic acid; [4-(N,N-Dimethylaminocarbonyl)phenyl]boronic acid; [4-(N,N-Dimethylcarbamoyl)phenyl]boronic acid; 4-(N,N-Dimethylaminocarbonyl)phenylboronic acid; 4-(Dimethylcarbamoyl)phenylboronic acid

登记号

• CAS号: 405520-68-5
• MDL号: MFCD02258943
• PubChem SID: 162030046
• PubChem CID: 3503767

理论计算性质

• Acid pKa: 8.595699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78355354
• LogD (pH = 7.4): 0.7572123
• Log P: 0.7839
• 摩尔折射率: 49.4753 cm^3
• 极化性: 20.058111 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 130-136°C; 141-145 °C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥94%; 97%; 98%
• Empirical Formula (Hill Notation): C9H12BNO3

详细说明

Sigma Aldrich - 715492

General description
可含有不定量的酸酐
包装
1 g in glass bottle
Application
Reactant for preparation of:
• Selective glucocorticoid receptor agonists1
• (thienopyridine)carboxamides as checkpoint 1 kinase (CHK1) inhibitors2
• [(pyrrolo[2,3-b]pyridinyl)methylene]hydroxybenzofuranones as ATP-competitive inhibitors of the mammalian target of rapamycin3
• Pyrrolopyridines as inhibitors of insulin-like growth factor-1 receptor tyrosine kinase4Reactant for:
• Copper-mediated N-arylation of quinazolinediones5