Cas no 115204-61-0 (Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-)
![Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]- structure](https://ossimg.kuujia.com/scimg/115500/115204-61-0x500.png)
115204-61-0 structure
Product Name:Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-
CAS No:115204-61-0
MF:C15H13ClN6
MW:312.756920576096
CID:180225
PubChem ID:3010187
Update Time:2025-04-19
Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-
- 4-[[2-chloro-6-(dimethylamino)purin-9-yl]methyl]benzonitrile
- Benzonitrile, 4-((2-chloro-6-(dimethylamino)-9H-purin-9-yl)methyl)-
- CHEMBL416325
- DTXSID20150995
- 115204-61-0
- Benzonitrile, 4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]-
-
- Inchi： 1S/C15H13ClN6/c1-21(2)13-12-14(20-15(16)19-13)22(9-18-12)8-11-5-3-10(7-17)4-6-11/h3-6,9H,8H2,1-2H3
- InChI Key： VOWQHOIVWIVHOJ-UHFFFAOYSA-N
- SMILES： ClC1N=C(C2=C(N=1)N(C=N2)CC1C=CC(C#N)=CC=1)N(C)C
Computed Properties
- Exact Mass: 312.08929
- Monoisotopic Mass: 312.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 427
- 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: 2.8
- Topological Polar Surface Area: 70.6?2
Experimental Properties
- Density: 1.36
- Boiling Point: 517.3°Cat760mmHg
- Flash Point: 266.7°C
- Refractive Index: 1.688
- PSA: 70.63
Benzonitrile,4-[[2-chloro-6-(dimethylamino)-9H-purin-9-yl]methyl]- Related Literature
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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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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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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