tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 93019
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2ncc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13/h4-5,10,19H,6-9,11H2,1-3H3
• InChIKey: QKCHWJYIPFBVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[5-(hydroxymethyl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: tert-butyl 4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate; N4-[5-(Hydroxymethyl)pyrid-2-yl]piperazine, N1-BOC protected 97%; tert-Butyl 4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate

登记号

• CAS号: 857284-20-9
• MDL号: MFCD08060526
• PubChem SID: 162079717
• PubChem CID: 7537576

理论计算性质

• Acid pKa: 14.84158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87215775
• LogD (pH = 7.4): 1.4222072
• Log P: 1.4379897
• 摩尔折射率: 81.2096 cm^3
• 极化性: 30.79581 Å^3
• 极化表面积: 65.9 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: 112-115°C

产品相关信息

• 纯度: 97%