Cas no 84458-52-6 (9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]-)
![9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]- structure](https://ossimg.kuujia.com/scimg/84500/84458-52-6x500.png)
84458-52-6 structure
Product Name:9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]-
CAS No:84458-52-6
MF:C11H5N7O3S
MW:315.267498731613
CID:733931
PubChem ID:4982876
Update Time:2025-04-19
9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- 9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]-
- 7-nitro-4-(7H-purin-6-ylsulfanyl)-2,1,3-benzoxadiazole
- NSC-348402
- DTXSID90407226
- SCHEMBL13742802
- NSC348402
- 84458-52-6
- SCHEMBL3712726
-
- Inchi： 1S/C11H5N7O3S/c19-18(20)5-1-2-6(8-7(5)16-21-17-8)22-11-9-10(13-3-12-9)14-4-15-11/h1-4H,(H,12,13,14,15)
- InChI Key： WPEZIZWVHZBGSL-UHFFFAOYSA-N
- SMILES： S(C1=C2C(=NC=N1)N=CN2)C1=CC=C(C2C1=NON=2)[N+](=O)[O-]
Computed Properties
- Exact Mass: 315.017
- Monoisotopic Mass: 315.017
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 22
- Rotatable Bond Count: 2
- Complexity: 438
- 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: 165A^2
- XLogP3: 1.6
Experimental Properties
- Density: 2.09
- Boiling Point: 558.2°Cat760mmHg
- Flash Point: 291.4°C
- Refractive Index: 2.021
- PSA: 164.50000
- LogP: 2.47170
9H-Purine,6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]- Related Literature
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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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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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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