(1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethan-1-amine

• ChemBase编号: 167533
• 分子式: C10H14N2O
• 平均质量: 178.23096
• 单一同位素质量: 178.11061308
• SMILES: c1(ccc2c(c1)NCCO2)[C@@H](C)N
• Canonical SMILES: C[C@H](c1ccc2c(c1)NCCO2)N
• InChI: InChI=1S/C10H14N2O/c1-7(11)8-2-3-10-9(6-8)12-4-5-13-10/h2-3,6-7,12H,4-5,11H2,1H3/t7-/m1/s1
• InChIKey: NUVWVCBXUZDRMG-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethan-1-amine
• IUPAC传统名: (1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanamine
• 别名: (S)-3,4-Dihydro-α-methyl-2H-1,4-benzoxazine-6-methanamine; (S)-1-(3,4-Dihydro-2H-benzo[1,4]oxazin-6-yl)-ethanamine

登记号

• PubChem SID: 162261666
• PubChem CID: 29978568

理论计算性质

• Acid pKa: 18.94064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.365425
• LogD (pH = 7.4): -1.6723268
• Log P: 0.6591712
• 摩尔折射率: 53.6382 cm^3
• 极化性: 20.304752 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethy Acetate
• 外观: Dark Brown Oil

参考文献

• Wu, Y-J., et al.: Bioorg & Medicinal Chemistry Letters, 14, 1991 (2004)