291-70-3 (奥克西平,Oxepin)

快速询单

结构式：

奥克西平MOL文件

CAS号：

291-70-3

中文名称：

奥克西平

英文名称：

Oxepin

分子式：

C₆H₆O

分子量：

94.1112418174744

奥克西平(291-70-3)名称与标识符

名称

英文别名：

Oxepin;oxepine;Oxacycloheptatriene;Oxepins;Q132416;UNII-CVP5X85XX5;trans Doxepin;291-70-3;CVP5X85XX5;DTXSID10183353;

标识符

InChIKey：

ATYBXHSAIOKLMG-UHFFFAOYSA-N

Inchi：

1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H

SMILES：

O1C=CC=CC=C1

奥克西平(291-70-3)物化性质

实验特性

PSA : 13.14
折射率 : 1.502
沸点 : 183.1°Cat760mmHg
闪点 : 56.1°C
密度 : 0.989

计算特性

精确分子量 : 94.04188
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 94.041865
重原子数量 : 7
复杂度 : 106
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） : 1.7
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 9.2

奥克西平(291-70-3)相关文献

1. Sequential approach to the synthesis of ‘U and Z’ shaped polycyclic heteroarenes
Hardesh K. Maurya,Sanjay K. Gautam,Ramendra Pratap,Vishnu K. Tandon,Abhinav Kumar,Vikas Bajpai,Brijesh Kumar,Vishnu Ji Ram Org. Biomol. Chem. 2012 10 4977
2. Synthesis of medium-sized (6–7–6) ring compounds by iron-catalyzed dehydrogenative C–H activation/annulation
Niranjan Panda,Irshad Mattan,Subhadra Ojha,Chandra Shekhar Purohit Org. Biomol. Chem. 2018 16 7861
3. Metabolism of a novel skepinone l-like p38 mitogen-activated protein kinase inhibitor
K. Storch,M. Gehringer,B. Baur,S. A. Laufer Med. Chem. Commun. 2014 5 808
4. Novel benzoxepine-1,2,3-triazole hybrids: synthesis and pharmacological evaluation as potential antibacterial and anticancer agents
Naveen Kuntala,Jhonsee Rani Telu,Venkanna Banothu,Suresh Babu Nallapati,Jaya Shree Anireddy,Sarbani Pal Med. Chem. Commun. 2015 6 1612
5. Novel benzoxepine-1,2,3-triazole hybrids: synthesis and pharmacological evaluation as potential antibacterial and anticancer agents
Naveen Kuntala,Jhonsee Rani Telu,Venkanna Banothu,Suresh Babu Nallapati,Jaya Shree Anireddy,Sarbani Pal Med. Chem. Commun. 2015 6 1612
6. Non-catalytic approach to the synthesis of partially reduced ‘S’ shaped dioxathia- and oxadithiahelicenes through base induced inter- and intramolecular C–C bond formation
Hardesh K. Maurya,Vishnu K. Tandon,Brijesh Kumar,Abhinav Kumar,Volker Huch,Vishnu Ji Ram Org. Biomol. Chem. 2012 10 605
7. p-TsOH promoted synthesis of benzo-fused O-heterocycles from alkynols via ring contraction and C–O scission strategy
Gopal Chandru Senadi,Jeh-Jeng Wang Green Chem. 2018 20 3420
8. The synthesis of 1,8-disubstituted 10,11-dihydrodibenz[b,f]oxepin-10-ones. analogues of anaesthetic steroids
Peter M. Burden,Hugh R. Capper,Robin D. Allan,Graham A. R. Johnston J. Chem. Soc. Perkin Trans. 1 1991 3291
9. Base-promoted cyclization of ortho-hydroxyacetophenones with in situ generated cyclopropenes: diastereoselective access to spirobenzo[b]oxepines and related precursors
Meher Prakash,Sampak Samanta Org. Biomol. Chem. 2023 21 2001
10. Efficient syntheses of pterulone, pterulone B and related analogues
Philippe Lemaire,Geneviève Balme,Philippe Desbordes,Jean-Pierre Vors Org. Biomol. Chem. 2003 1 4209