Cas no 6939-19-1 (1,2,3-Oxadiazolium,5-hydroxy-3-(2-methylpropyl)-, inner salt)
6939-19-1 structure
Product Name:1,2,3-Oxadiazolium,5-hydroxy-3-(2-methylpropyl)-, inner salt
CAS No:6939-19-1
MF:C6H10N2O2
MW:142.155801296234
CID:521781
PubChem ID:24186930
Update Time:2025-04-19
1,2,3-Oxadiazolium,5-hydroxy-3-(2-methylpropyl)-, inner salt Chemical and Physical Properties
Names and Identifiers
-
- 1,2,3-Oxadiazolium,5-hydroxy-3-(2-methylpropyl)-, inner salt
- 3-(2-methylpropyl)oxadiazol-3-ium-5-olate
- NSC56789
- NSC-56789
- 3-(2-Methylpropyl)-1,2,3-oxadiazol-3-ium-5-olate
- DTXSID60637295
- 6939-19-1
-
- Inchi： 1S/C6H10N2O2/c1-5(2)3-8-4-6(9)10-7-8/h4-5H,3H2,1-2H3
- InChI Key： SSVYVOMPVDSFHC-UHFFFAOYSA-N
- SMILES： O1C(=C[N+](CC(C)C)=N1)[O-]
Computed Properties
- Exact Mass: 142.07400
- Monoisotopic Mass: 142.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 2
- Complexity: 108
- 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: 53A^2
- XLogP3: 2.4
Experimental Properties
- PSA: 52.97000
- LogP: 0.76190
1,2,3-Oxadiazolium,5-hydroxy-3-(2-methylpropyl)-, inner salt Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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