(pyridin-3-yl)boronic acid

• ChemBase编号: 7339
• 分子式: C5H6BNO2
• 平均质量: 122.91764
• 单一同位素质量: 123.04915884
• SMILES: c1cncc(c1)B(O)O
• Canonical SMILES: OB(c1cccnc1)O
• InChI: InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
• InChIKey: ABMYEXAYWZJVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-3-yl)boronic acid
• IUPAC传统名: pyridin-3-ylboronic acid
• 别名: 3-吡啶硼酸; 吡啶-3-硼酸; pyridin-3-ylboranediol; Pyridine-3-boronic acid; 3-Pyridylboronic acid; Dihydroxy(3-pyridyl)borane; Pyridin-3-ylboronic acid; 3-Pyridineboronic acid; 3-Pyridinylboronic acid; 3-Pyridinylboronic acid; pyridin-3-ylboronic acid; Pyridine-3-boronic acid

登记号

• CAS号: 1692-25-7
• EC号: 000-000-0
• MDL号: MFCD00674177; MFCD08061353
• Beilstein号: 471943
• PubChem SID: 160970646; 24873612
• PubChem CID: 2734378

理论计算性质

• Acid pKa: 8.380423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31800184
• LogD (pH = 7.4): 0.2847616
• Log P: 0.3279
• 摩尔折射率: 28.4466 cm^3
• 极化性: 12.640589 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >300 °C(lit.); >300°C
• 分配系数: -0.312
• 疏水性(logP): 0.098

安全信息

• 保存注意事项: Irritant; IRRITANT, KEEP COLD
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6BNO2

详细说明

Apollo Scientific Ltd - OR4119

Note: NMR spectrum must be run in D2O.

Sigma Aldrich - 512125

Other Notes
含不定量的酸酐
包装
1, 5, 25 g in glass bottle
Application
Reagent used for
• Phosphine-free Suzuki-Miyaura cross-coupling reactions1
• Regioselective Suzuki-Miyaura coupling and tandem palladium-catalyzed intramolecular aminocarbonylation and annulation2
• N-arylation using copper acetylacetonate catalyst3
• Copper-mediated cyanation and regioselective cyanation of electron-rich benzenes4 Reagent use in Preparation of
• New linear poly(phenylpyridyl) chains by Suzuki coupling5
• Oligopyridyl foldamers as mimics of a-helix twist6
• Many highly significant therapeutic enzymatic and kinase inhibitors and receptor antagonists7,8,9