3-(diethylboranyl)pyridine

• ChemBase编号: 150328
• 分子式: C9H14BN
• 平均质量: 147.02516
• 单一同位素质量: 147.12192985
• SMILES: B(CC)(CC)c1cccnc1
• Canonical SMILES: CCB(c1cccnc1)CC
• InChI: InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
• InChIKey: OJKBCQOJVMAHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylboranyl)pyridine
• IUPAC传统名: 3-(diethylboranyl)pyridine
• 别名: 3-（二乙基硼基）吡啶; 二乙基(3-吡啶基)硼烷; 3-(Diethylboryl)pyridine; Diethyl(3-pyridyl)borane; DIETHYL(3-PYRIDYL)BORANE; Diethyl(3-pyridinyl)borane

登记号

• CAS号: 89878-14-8
• MDL号: MFCD00012348
• PubChem SID: 162244489; 24859009
• PubChem CID: 642851

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6859665
• LogD (pH = 7.4): 2.778748
• Log P: 2.7801
• 摩尔折射率: 43.5492 cm^3
• 极化性: 18.851988 Å^3
• 极化表面积: 12.89 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: 172-175 °C(lit.)

安全信息

• 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: 26-37/39
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H14BN

详细说明

Sigma Aldrich - 316369

包装
1, 10 g in glass bottle
Application
Reactant for:
• Preparation of inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agents1
• N-Methylation reactions of the pyridyl group2
• Palladium catalyzed amination reactions3
• Intramolecular Heck reactions4
• Coupling reactions5
• Synthesis of trisubstituted pyrimidines from polyhalopyrimidines via Suzuki coupling6