Cas no 98071-15-9 (4-(Methylamino)but-2-enoic acid)
98071-15-9 structure
Product Name:4-(Methylamino)but-2-enoic acid
CAS No:98071-15-9
MF:C5H9NO2
MW:115.130461454391
CID:2820548
PubChem ID:54134661
Update Time:2025-04-21
4-(Methylamino)but-2-enoic acid Chemical and Physical Properties
Names and Identifiers
-
- DTXSID10709254
- 98071-15-9
- 4-(METHYLAMINO)BUT-2-ENOIC ACID
- 4-(Methylamino)but-2-enoic acid
-
- Inchi： 1S/C5H9NO2/c1-6-4-2-3-5(7)8/h2-3,6H,4H2,1H3,(H,7,8)
- InChI Key： NWVCFCJOJVDBHH-UHFFFAOYSA-N
- SMILES： OC(C=CCNC)=O
Computed Properties
- Exact Mass: 115.063328530Da
- Monoisotopic Mass: 115.063328530Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 98.6
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: -2.7
- Topological Polar Surface Area: 49.3?2
4-(Methylamino)but-2-enoic acid Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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