Cas no 1131594-49-4 (Methyl 3-bromo-4-(piperazin-1-yl)benzoate)
1131594-49-4 structure
Product Name:Methyl 3-bromo-4-(piperazin-1-yl)benzoate
CAS No:1131594-49-4
MF:C12H15BrN2O2
MW:299.163702249527
CID:1030444
PubChem ID:45072142
Update Time:2025-04-20
Methyl 3-bromo-4-(piperazin-1-yl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- Methyl 3-bromo-4-(piperazin-1-yl)benzoate
- methyl 3-bromo-4-piperazin-1-ylbenzoate
- DTXSID80662408
- 1131594-49-4
- AKOS015852027
- DB-370798
-
- Inchi： 1S/C12H15BrN2O2/c1-17-12(16)9-2-3-11(10(13)8-9)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
- InChI Key： ARSCKSVJIKZXMF-UHFFFAOYSA-N
- SMILES： BrC1C=C(C(=O)OC)C=CC=1N1CCNCC1
Computed Properties
- Exact Mass: 298.03169g/mol
- Monoisotopic Mass: 298.03169g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 269
- 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: 1.9
- Topological Polar Surface Area: 41.6?2
Methyl 3-bromo-4-(piperazin-1-yl)benzoate Related Literature
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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