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

• ChemBase编号: 53463
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCC(Nc2cc(ccc2N)C)CC1)OC(C)(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C17H27N3O2/c1-12-5-6-14(18)15(11-12)19-13-7-9-20(10-8-13)16(21)22-17(2,3)4/h5-6,11,13,19H,7-10,18H2,1-4H3
• InChIKey: XCYREHXTZGVYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate
• 别名: tert-Butyl 4-[(2-amino-5-methylphenyl)amino]-piperidine-1-carboxylate; tert-Butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate; 2-{[1-tert-Butoxycarbonyl)piperidin-4-yl]amino}-4-methylaniline; 4-[(2-Amino-5-methylphenyl)amino]piperidine, N1-BOC protected 95+%; tert-butyl 4-[(2-amino-5-methylphenyl)amino]piperidine-1-carboxylate

登记号

• MDL号: MFCD17167310
• PubChem SID: 162058226
• PubChem CID: 51000246

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9259971
• LogD (pH = 7.4): 2.055541
• Log P: 2.0574706
• 摩尔折射率: 91.1449 cm^3
• 极化性: 33.960453 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 124 °C; 121-124°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%