Cas no 53032-95-4 (Benzenepropanoic acid,4-(aminoiminomethyl)-a-oxo-, ethyl ester)
53032-95-4 structure
Product Name:Benzenepropanoic acid,4-(aminoiminomethyl)-a-oxo-, ethyl ester
CAS No:53032-95-4
MF:C12H14N2O3
MW:234.251163005829
CID:375745
PubChem ID:171237
Update Time:2025-04-19
Benzenepropanoic acid,4-(aminoiminomethyl)-a-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenepropanoic acid,4-(aminoiminomethyl)-a-oxo-, ethyl ester
- ethyl 3-(4-carbamimidoylphenyl)-2-oxopropanoate
- ethyl 4-amidinophenylpyruvate
- 4-Amidinophenylpyruvic acid ethyl ester
- Benzenepropanoic acid, 4-(aminoiminomethyl)-alpha-oxo-, ethyl ester
- DTXSID20201077
- 4-Appa ethyl ester
- 53032-95-4
-
- Inchi： 1S/C12H14N2O3/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3,(H3,13,14)
- InChI Key： FKDMTKNGKZHNAL-UHFFFAOYSA-N
- SMILES： O(CC)C(C(CC1C=CC(C(=N)N)=CC=1)=O)=O
Computed Properties
- Exact Mass: 234.1
- Monoisotopic Mass: 234.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 307
- 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: 0.9
- Topological Polar Surface Area: 93.2?2
Experimental Properties
- Density: 1.22g/cm3
- Boiling Point: 380.1oC at 760 mmHg
- Flash Point: 183.7oC
- Refractive Index: 1.562
- LogP: 1.44540
Benzenepropanoic acid,4-(aminoiminomethyl)-a-oxo-, ethyl ester Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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