1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine

• ChemBase编号: 101649
• 分子式: C18H27BN2O3
• 平均质量: 330.22958
• 单一同位素质量: 330.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
• InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• IUPAC传统名: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• 别名: 4-(4-甲基哌嗪-1-羰基)苯硼酸频哪酯; 4-(4-甲基哌嗪-1-羰基)苯硼酸频哪醇酯; 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine; 4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester; (4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE; 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester

登记号

• CAS号: 832114-06-4
• MDL号: MFCD05863914
• PubChem SID: 162087134
• PubChem CID: 2760030

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5133847
• LogD (pH = 7.4): 2.7458243
• Log P: 2.8458
• 摩尔折射率: 90.635 cm^3
• 极化性: 36.83524 Å^3
• 极化表面积: 42.01 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: 109-114 °C; 110-113°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; 26-37
• TSCA收录: 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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): C18H27BN2O3

详细说明

Sigma Aldrich - 706175

包装
1, 5 g in glass bottle