Cas no 901927-72-8 (5-Isoxazolecarboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-)
901927-72-8 structure
Product Name:5-Isoxazolecarboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
CAS No:901927-72-8
MF:C12H9NO5
MW:247.203563451767
CID:994622
PubChem ID:28799751
Update Time:2025-04-20
5-Isoxazolecarboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)- Chemical and Physical Properties
Names and Identifiers
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- 5-Isoxazolecarboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
- 901927-72-8
- 5-Isoxazolecarboxylic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
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- Inchi： 1S/C12H9NO5/c14-12(15)11-6-8(13-18-11)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5-6H,3-4H2,(H,14,15)
- InChI Key： AWBFUDHBUUYNFA-UHFFFAOYSA-N
- SMILES： O1CCOC2C=CC(C3C=C(C(=O)O)ON=3)=CC1=2
Computed Properties
- Exact Mass: 247.04807239g/mol
- Monoisotopic Mass: 247.04807239g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 18
- Rotatable Bond Count: 2
- Complexity: 324
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.6
- Topological Polar Surface Area: 81.8?2
5-Isoxazolecarboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)- Related Literature
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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