Cas no 220780-30-3 (3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl-)
220780-30-3 structure
Product Name:3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl-
CAS No:220780-30-3
MF:C7H8N2O3
MW:168.15002155304
CID:244026
PubChem ID:45099337
Update Time:2025-04-19
3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl-
- 3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl-(9CI)
- 220780-30-3
- 5-formyl-N,N-dimethylisoxazole-3-carboxamide
-
- Inchi： 1S/C7H8N2O3/c1-9(2)7(11)6-3-5(4-10)12-8-6/h3-4H,1-2H3
- InChI Key： ABDLGRBZEANHIV-UHFFFAOYSA-N
- SMILES： O1C(C=O)=CC(C(N(C)C)=O)=N1
Computed Properties
- Exact Mass: 168.05354
- Monoisotopic Mass: 168.053
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 193
- 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: 63.4A^2
- XLogP3: 0
Experimental Properties
- PSA: 63.41
3-Isoxazolecarboxamide,5-formyl-N,N-dimethyl- Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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