Cas no 111504-55-3 (Isoxazole,5-(1,2,2-trimethylpropyl)-, (S)- (9CI))
111504-55-3 structure
Product Name:Isoxazole,5-(1,2,2-trimethylpropyl)-, (S)- (9CI)
CAS No:111504-55-3
MF:C9H15NO
MW:153.221502542496
CID:129300
PubChem ID:13740246
Update Time:2025-04-18
Isoxazole,5-(1,2,2-trimethylpropyl)-, (S)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Isoxazole,5-(1,2,2-trimethylpropyl)-, (S)- (9CI)
- 5-[(2S)-3,3-DIMETHYLBUTAN-2-YL]-1,2-OXAZOLE
- Isoxazole, 5-(1,2,2-trimethylpropyl)-, (S)- (9CI)
- 111504-55-3
- (S)-5-(3,3-Dimethylbutan-2-yl)isoxazole
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- Inchi： 1S/C9H15NO/c1-7(9(2,3)4)8-5-6-10-11-8/h5-7H,1-4H3/t7-/m1/s1
- InChI Key： NOGRMJIHTVUAOW-SSDOTTSWSA-N
- SMILES： O1C(=CC=N1)[C@@H](C)C(C)(C)C
Computed Properties
- Exact Mass: 153.11545
- Monoisotopic Mass: 153.115364102g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 128
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole,5-(1,2,2-trimethylpropyl)-, (S)- (9CI) Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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