(NE)-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}cyclohexanamine

• ChemBase编号: 297752
• 分子式: C19H28BNO2
• 平均质量: 313.24212
• 单一同位素质量: 313.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)/C=N/C1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)/C=N/C1CCCCC1
• InChI: InChI=1S/C19H28BNO2/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)14-21-17-8-6-5-7-9-17/h10-14,17H,5-9H2,1-4H3/b21-14+
• InChIKey: BAVKTLABAAKQAH-KGENOOAVSA-N

名称和登记号

名称

• IUPAC标准名: (NE)-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}cyclohexanamine
• IUPAC传统名: (NE)-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}cyclohexanamine
• 别名: 4-(环己基亚胺甲基)苯硼酸频哪醇酯; 4-Cyclohexyliminomethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; 4-(Cyclohexyliminomethyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 1218790-50-1
• MDL号: MFCD11113042
• PubChem SID: 180683283
• PubChem CID: 46739736

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0818481
• LogD (pH = 7.4): 4.854882
• Log P: 5.579
• 摩尔折射率: 90.2651 cm^3
• 极化性: 36.8985 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 否