tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

• ChemBase编号: 75963
• 分子式: C17H21BrN2O4
• 平均质量: 397.26364
• 单一同位素质量: 396.06846916
• SMILES: N1(CCC2(CC1)Oc1ccc(cc1C(=O)N2)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)NC1(O2)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)
• InChIKey: FKBBJWUNJKLMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
• IUPAC传统名: tert-butyl 6-bromo-4-oxo-3H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
• 别名: tert-butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate; tert-Butyl 6-bromo-3,4-dihydro-4-oxo-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate; 6-Bromospiro[1,3-benzoxazine-2,4'-piperidine]-4(3H)-one, N-BOC protected 95%

登记号

• CAS号: 690632-05-4
• MDL号: MFCD05865135
• PubChem SID: 162040881
• PubChem CID: 2794762

理论计算性质

• Acid pKa: 13.398528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3351746
• LogD (pH = 7.4): 3.335174
• Log P: 3.3351746
• 摩尔折射率: 91.6494 cm^3
• 极化性: 35.614902 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225-227°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%