Cas no 947534-29-4 ( )
structure
Product Name:
CAS No:947534-29-4
MF:C8H8BrN3O2
MW:258.072020530701
CID:1001236
PubChem ID:45158682
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
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- 2-(azetidin-1-yl)-5-bromo-3-nitropyridine
- 2-Azetidin-1-yl-5-bromo-3-nitro-pyridine
- DTXSID30669644
- 947534-29-4
-
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- Inchi： 1S/C8H8BrN3O2/c9-6-4-7(12(13)14)8(10-5-6)11-2-1-3-11/h4-5H,1-3H2
- InChI Key： JSWZPSKOZMRRLS-UHFFFAOYSA-N
- SMILES： BrC1=CN=C(C(=C1)[N+](=O)[O-])N1CCC1
Computed Properties
- Exact Mass: 256.98000
- Monoisotopic Mass: 256.97999g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 229
- 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
- XLogP3: 2
- Topological Polar Surface Area: 62?2
Experimental Properties
- PSA: 61.95000
- LogP: 2.55060
Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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