tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

• ChemBase编号: 51869
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: [N+](=O)(c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)NC1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H25N3O4/c1-12-5-6-15(20(22)23)14(11-12)18-13-7-9-19(10-8-13)16(21)24-17(2,3)4/h5-6,11,13,18H,7-10H2,1-4H3
• InChIKey: BRFYDXYPTLYVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• 别名: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate; tert-Butyl 4-[(5-methyl-2-nitrophenyl)amino]-piperidine-1-carboxylate

登记号

• CAS号: 950772-97-1
• MDL号: MFCD16037242
• PubChem SID: 162056632
• PubChem CID: 51072028

理论计算性质

• Acid pKa: 13.035532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4763808
• LogD (pH = 7.4): 3.4763808
• Log P: 3.4763808
• 摩尔折射率: 93.7692 cm^3
• 极化性: 34.719448 Å^3
• 极化表面积: 87.39 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: 102 - 105 °C; 102-105°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%