Cas no 1131587-24-0 (Methyl 5-iodo-2-(4-methylpiperazin-1-yl)benzoate)
1131587-24-0 structure
Product Name:Methyl 5-iodo-2-(4-methylpiperazin-1-yl)benzoate
CAS No:1131587-24-0
MF:C13H17IN2O2
MW:360.190755605698
CID:1030699
PubChem ID:44828951
Update Time:2025-04-20
Methyl 5-iodo-2-(4-methylpiperazin-1-yl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- Methyl 5-iodo-2-(4-methylpiperazin-1-yl)benzoate
- A802743
- AK133654
- CTK8E2002
- FT-0651739
- I14-5502
- KB-145658
- AKOS015852306
- 5-iodo-2-(4-methyl-1-piperazinyl)benzoic acid methyl ester
- DB-060282
- DTXSID40661038
- 1131587-24-0
- SCHEMBL21133531
-
- Inchi： 1S/C13H17IN2O2/c1-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13(17)18-2/h3-4,9H,5-8H2,1-2H3
- InChI Key： NZJBSHWGRVHECD-UHFFFAOYSA-N
- SMILES： IC1C=CC(=C(C(=O)OC)C=1)N1CCN(C)CC1
Computed Properties
- Exact Mass: 360.033
- Monoisotopic Mass: 360.033
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 293
- 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: 32.8A^2
- XLogP3: 2.4
Methyl 5-iodo-2-(4-methylpiperazin-1-yl)benzoate Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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