Cas no 1131587-80-8 (Methyl 5-bromo-2-(4-methylpiperazin-1-yl)benzoate)
1131587-80-8 structure
Product Name:Methyl 5-bromo-2-(4-methylpiperazin-1-yl)benzoate
CAS No:1131587-80-8
MF:C13H17BrN2O2
MW:313.190282583237
CID:1030533
PubChem ID:44828928
Update Time:2025-04-20
Methyl 5-bromo-2-(4-methylpiperazin-1-yl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- Methyl 5-bromo-2-(4-methylpiperazin-1-yl)benzoate
- A802791
- AK133836
- CTK8E2049
- FT-0652892
- I14-5473
- KB-145639
- SBB068041
- AKOS015852225
- DB-060316
- methyl 5-bromanyl-2-(4-methylpiperazin-1-yl)benzoate
- 5-bromo-2-(4-methyl-1-piperazinyl)benzoic acid methyl ester
- DTXSID60661015
- 1131587-80-8
-
- Inchi： 1S/C13H17BrN2O2/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： WBFFVVDESFYFOM-UHFFFAOYSA-N
- SMILES： BrC1C=CC(=C(C(=O)OC)C=1)N1CCN(C)CC1
Computed Properties
- Exact Mass: 312.04734g/mol
- Monoisotopic Mass: 312.04734g/mol
- 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
- XLogP3: 2.4
- Topological Polar Surface Area: 32.8?2
Methyl 5-bromo-2-(4-methylpiperazin-1-yl)benzoate Related Literature
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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