Cas no 22685-41-2 (3-Isoxazolecarboxamide,5-formyl-)
22685-41-2 structure
Product Name:3-Isoxazolecarboxamide,5-formyl-
CAS No:22685-41-2
MF:C5H4N2O3
MW:140.09686088562
CID:251029
Update Time:2024-01-26
3-Isoxazolecarboxamide,5-formyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarboxamide,5-formyl-
- 3-Isoxazolecarboxamide,5-formyl-(8CI,9CI)
- 3-Isoxazolecarboxamide, 5-formyl-
-
- Inchi： 1S/C5H4N2O3/c6-5(9)4-1-3(2-8)10-7-4/h1-2H,(H2,6,9)
- InChI Key： ZYNUUPCJUNSGOY-UHFFFAOYSA-N
- SMILES： O1C(C=O)=CC(C(N)=O)=N1
Computed Properties
- Exact Mass: 140.02222
- Monoisotopic Mass: 140.022
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 159
- 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
- Topological Polar Surface Area: 86.2A^2
Experimental Properties
- Density: 1.462±0.06 g/cm3(Predicted)
- Melting Point: 218-219 °C(Solv: ethanol (64-17-5))
- Boiling Point: 382.3±27.0 °C(Predicted)
- PSA: 86.19
- pka: 14.12±0.50(Predicted)
3-Isoxazolecarboxamide,5-formyl- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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