[2-({[(tert-butoxy)carbonyl]amino}methyl)-5-fluorophenyl]boronic acid

• ChemBase编号: 94971
• 分子式: C12H17BFNO4
• 平均质量: 269.0770832
• 单一同位素质量: 269.12346665
• SMILES: Fc1cc(c(cc1)CNC(=O)OC(C)(C)C)B(O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-5-9(14)6-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
• InChIKey: LQNCBYFATHDYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({[(tert-butoxy)carbonyl]amino}methyl)-5-fluorophenyl]boronic acid
• IUPAC传统名: 2-{[(tert-butoxycarbonyl)amino]methyl}-5-fluorophenylboronic acid
• 别名: 2-(Boc-氨甲基)-5-氟苯硼酸; 2-{[(tert-Butoxycarbonyl)amino]methyl}-5-fluorobenzeneboronic acid; 2-(Aminomethyl)-5-fluorobenzeneboronic acid, N-BOC protected; (2-BOC-AMINOMETHYL-5-FLUOROPHENYL)BORONIC ACID; 2-(Boc-aminomethyl)-5-fluorophenylboronic acid; 2-tert-Butoxycarbonylaminomethyl-5-fluorophenylboronic acid; 2-(Boc-aminomethyl)-5-fluorobenzeneboronic acid

登记号

• CAS号: 850568-43-3
• MDL号: MFCD04115639
• PubChem SID: 162081623
• PubChem CID: 2782817

理论计算性质

• Acid pKa: 8.4942465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1817625
• LogD (pH = 7.4): 2.1487536
• Log P: 2.1822
• 摩尔折射率: 64.1663 cm^3
• 极化性: 26.215502 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98-102°C; 98-102°C

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 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

产品相关信息

• 纯度: 96%; 98%