Cas no 35261-04-2 (4-Isoxazolecarbonitrile,5-amino-3-butyl-)
35261-04-2 structure
Product Name:4-Isoxazolecarbonitrile,5-amino-3-butyl-
CAS No:35261-04-2
MF:C8H11N3O
MW:165.192441225052
CID:295516
PubChem ID:45099304
Update Time:2025-04-19
4-Isoxazolecarbonitrile,5-amino-3-butyl- Chemical and Physical Properties
Names and Identifiers
-
- 4-Isoxazolecarbonitrile,5-amino-3-butyl-
- 4-Isoxazolecarbonitrile,5-amino-3-butyl-(9CI)
- 35261-04-2
- 5-amino-3-butylisoxazole-4-carbonitrile
-
- Inchi： 1S/C8H11N3O/c1-2-3-4-7-6(5-9)8(10)12-11-7/h2-4,10H2,1H3
- InChI Key： CKOYMSLRTWDFAJ-UHFFFAOYSA-N
- SMILES： O1C(=C(C#N)C(CCCC)=N1)N
Computed Properties
- Exact Mass: 165.09033
- Monoisotopic Mass: 165.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 186
- 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: 75.8A^2
- XLogP3: 2
Experimental Properties
- PSA: 75.84
4-Isoxazolecarbonitrile,5-amino-3-butyl- Related Literature
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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