Cas no 65157-82-6 (Butanedinitrile,2-(4-methyl-1-piperazinyl)-)
65157-82-6 structure
Product Name:Butanedinitrile,2-(4-methyl-1-piperazinyl)-
CAS No:65157-82-6
MF:C9H14N4
MW:178.234261035919
CID:501408
PubChem ID:45099720
Update Time:2025-04-19
Butanedinitrile,2-(4-methyl-1-piperazinyl)- Chemical and Physical Properties
Names and Identifiers
-
- Butanedinitrile,2-(4-methyl-1-piperazinyl)-
- Butanedinitrile,(4-methyl-1-piperazinyl)- (9CI)
- 2-(4-methylpiperazin-1-yl)butanedinitrile
- 2-[(3R)-3-MMETHYLPIPERAZIN-1-YL]PYRIMIDINE
- 65157-82-6
- DTXSID80668081
-
- Inchi： 1S/C9H14N4/c1-12-4-6-13(7-5-12)9(8-11)2-3-10/h9H,2,4-7H2,1H3
- InChI Key： QWYIVSYITZCBTK-UHFFFAOYSA-N
- SMILES： N1(C(C#N)CC#N)CCN(C)CC1
Computed Properties
- Exact Mass: 178.12202
- Monoisotopic Mass: 178.122
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 247
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 54.1A^2
- XLogP3: -0.4
Experimental Properties
- PSA: 54.06
Butanedinitrile,2-(4-methyl-1-piperazinyl)- Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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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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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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