1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

• ChemBase编号: 101651
• 分子式: C15H24BN3O2
• 平均质量: 289.18096
• 单一同位素质量: 289.19615742
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19/h5-6,11,17H,7-10H2,1-4H3
• InChIKey: MEHCIETYEUUYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• 别名: 1-(5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)哌啶-2-基]哌嗪; 6-(1-哌嗪基)吡啶-3-硼酸频哪醇酯; 2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester; 1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine; 6-(1-Piperazinyl)pyridine-3-boronic acid pinacol ester; 1-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL)PIPERAZINE

登记号

• CAS号: 871125-86-9
• MDL号: MFCD06795677
• PubChem SID: 24884029; 162086817
• PubChem CID: 16217946

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1079715
• LogD (pH = 7.4): 1.6200389
• Log P: 2.9914
• 摩尔折射率: 79.0537 cm^3
• 极化性: 32.404297 Å^3
• 极化表面积: 46.62 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: 137-142 °C

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: 26-36
• 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%; 98%
• Empirical Formula (Hill Notation): C15H24BN3O2

详细说明

Sigma Aldrich - 654329

包装
1, 5 g in glass bottle