150989-58-5 ((2,3,4,7-tetrahydro-1H-azepine)

快速询单

结构式：

2,3,4,7-tetrahydro-1H-azepineMOL文件

CAS号：

150989-58-5

英文名称：

2,3,4,7-tetrahydro-1H-azepine

分子式：

C₆H₁₁N

分子量：

97.1582415103912

2,3,4,7-tetrahydro-1H-azepine(150989-58-5)名称与标识符

名称

英文别名：

EN300-1709584;AKOS006378727;2,3,4,7-tetrahydro-1h-azepine;150989-58-5;1,5,6,7-tetrahydroazepine;1H-Azepine, 2,3,4,7-tetrahydro-;

标识符

InChIKey：

YHCUZRJTNSWYCY-UHFFFAOYSA-N

Inchi：

1S/C6H11N/c1-2-4-6-7-5-3-1/h1,3,7H,2,4-6H2

SMILES：

N1CC=CCCC1

2,3,4,7-tetrahydro-1H-azepine(150989-58-5)物化性质

实验特性

沸点 : 142.0±19.0 °C(Predicted)
酸度系数(pKa) : 10.33±0.20(Predicted)
密度 : 0.855±0.06 g/cm3(Predicted)

计算特性

精确分子量 : 97.089149355g/mol
氢键供体数量 : 1
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 97.089149355g/mol
重原子数量 : 7
复杂度 : 66.6
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.8
拓扑分子极性表面积 : 12Å²

2,3,4,7-tetrahydro-1H-azepine(150989-58-5)相关文献

1. Phosphine-promoted [4 + 3] annulation of allenoate with aziridines for synthesis of tetrahydroazepines: phosphine-dependent [3 + 3] and [4 + 3] pathways
Honglei Liu,Yan Lin,Yan Zhao,Miaoren Xiao,Leijie Zhou,Qijun Wang,Cheng Zhang,Dongqi Wang,Ohyun Kwon,Hongchao Guo RSC Adv. 2019 9 1214
2. A distinctive transformation based diversity oriented synthesis of small ring carbocycles and heterocycles from biocatalytically derived enantiopure α-substituted-β-hydroxyesters
Joydev Halder,Debabrata Das,Samik Nanda Org. Biomol. Chem. 2018 16 2549
3. Synthesis of functionalised azepanes and piperidines from bicyclic halogenated aminocyclopropane derivatives
Cheng Chen,Pullaiah Kattanguru,Olesya A. Tomashenko,Rafa? Karpowicz,Gabriela Siemiaszko,Ahanjit Bhattacharya,Vinícius Calasans,Yvan Six Org. Biomol. Chem. 2017 15 5364
4. Structural variation of the 3-acetamido-4,5,6-trihydroxyazepane iminosugar through epimerization and C-alkylation leads to low micromolar HexAB and NagZ inhibitors
J. Bouquet,N. Auberger,R. Ashmus,D. King,A. Bordes,N. Fontelle,S. Nakagawa,Z. Madden,C. Proceviat,A. Kato,J. Désiré,D. J. Vocadlo,Y. Blériot Org. Biomol. Chem. 2022 20 619
5. Conformational studies on substituted ε-caprolactams by X-ray crystallography and NMR spectroscopy
Tobias Gruber,Amber L. Thompson,Barbara Odell,Petra Bombicz,Christopher J. Schofield New J. Chem. 2014 38 5905
6. Chiral oxime ethers in asymmetric synthesis. Part 5.1 Asymmetric synthesis of 2-substituted 5- to 8-membered nitrogen heterocycles by oxime addition–ring-closing metathesis
James C. A. Hunt,Pierre Laurent,Christopher J. Moody J. Chem. Soc. Perkin Trans. 1 2002 2378
7. Allene-based electrophile-mediated cyclisations: efficient synthesis of medium ring azacycles
Robert W. Shaw,Timothy Gallagher J. Chem. Soc. Perkin Trans. 1 1994 3549

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