tert-butyl 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

• ChemBase编号: 285301
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)c2c(NC(C1)(C)C)cccc2
• Canonical SMILES: O=C(N1CC(C)(C)Nc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-14(2,3)19-13(18)17-10-15(4,5)16-11-8-6-7-9-12(11)17/h6-9,16H,10H2,1-5H3
• InChIKey: DMUCCFLWWHRQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
• IUPAC传统名: tert-butyl 3,3-dimethyl-2,4-dihydroquinoxaline-1-carboxylate
• 别名: tert-butyl 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

登记号

• MDL号: MFCD21602505
• PubChem SID: 180670832
• PubChem CID: 72119434

理论计算性质

• Acid pKa: 17.74845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7440987
• LogD (pH = 7.4): 2.7466455
• Log P: 2.7466779
• 摩尔折射率: 76.7479 cm^3
• 极化性: 29.197592 Å^3
• 极化表面积: 41.57 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: 92 - 94°C
• 疏水性(logP): 3.377

产品相关信息

• 纯度: 95%