Cas no 54817-42-4 (Isoquinolinium, 2-(2-ethoxy-2-oxoethyl)-, chloride)
54817-42-4 structure
Product Name:Isoquinolinium, 2-(2-ethoxy-2-oxoethyl)-, chloride
CAS No:54817-42-4
MF:C13H14ClNO2
MW:251.708762645721
CID:353593
PubChem ID:71364478
Update Time:2025-04-19
Isoquinolinium, 2-(2-ethoxy-2-oxoethyl)-, chloride Chemical and Physical Properties
Names and Identifiers
-
- Isoquinolinium, 2-(2-ethoxy-2-oxoethyl)-, chloride
- ethyl 2-isoquinolin-2-ium-2-ylacetate,chloride
- AKOS022192190
- 54817-42-4
- DTXSID80787943
- 2-(2-Ethoxy-2-oxoethyl)isoquinolin-2-ium chloride
-
- Inchi： 1S/C13H14NO2.ClH/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14;/h3-9H,2,10H2,1H3;1H/q+1;/p-1
- InChI Key： VWFGPGJTCDPFKO-UHFFFAOYSA-M
- SMILES： [Cl-].O(CC)C(C[N+]1C=CC2C=CC=CC=2C=1)=O
Computed Properties
- Exact Mass: 236.9618
- Monoisotopic Mass: 251.0713064g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 242
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 30.2?2
Experimental Properties
- PSA: 30.18
Isoquinolinium, 2-(2-ethoxy-2-oxoethyl)-, chloride Related Literature
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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