Ethyl 2-[(5-Chloro-2-pyridyl)amino]-2-oxoacetate - CAS 349125-08-2
Catalog: |
BB022358 |
Product Name: |
Ethyl 2-[(5-Chloro-2-pyridyl)amino]-2-oxoacetate |
CAS: |
349125-08-2 |
Synonyms: |
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetic acid ethyl ester; ethyl 2-[(5-chloropyridin-2-yl)amino]-2-oxoacetate |
IUPAC Name: | ethyl 2-[(5-chloropyridin-2-yl)amino]-2-oxoacetate |
Description: | Ethyl 2-[(5-Chloro-2-pyridyl)amino]-2-oxoacetate (CAS# 349125-08-2) is an intermediate in the synthesis of Edoxaban-d6 (E555522), the isotope labelled analog of Edoxaban (E555520); an anticoagulant drug which acts as a direct factor Xa inhibitor. |
Molecular Weight: | 228.63 |
Molecular Formula: | C9H9ClN2O3 |
Canonical SMILES: | CCOC(=O)C(=O)NC1=NC=C(C=C1)Cl |
InChI: | InChI=1S/C9H9ClN2O3/c1-2-15-9(14)8(13)12-7-4-3-6(10)5-11-7/h3-5H,2H2,1H3,(H,11,12,13) |
InChI Key: | LSQWUGYWDZRKNW-UHFFFAOYSA-N |
LogP: | 1.30960 |
Publication Number | Title | Priority Date |
WO-2021001728-A1 | Process for preparation of edoxaban | 20190704 |
ES-2722854-A1 | PROCEDURE TO PREPARE N - ((1R, 2S, 5S) -2 - ((2 - ((5-CHLOROPIRIDIN-2-IL) AMINO) -2-OXOACETIL) AMINO) -5- (DIMETHYL CARBAMOIL) CYCLHEXIL) CARBAMATE OF THIRD -BUTYL | 20180214 |
WO-2019158550-A1 | Method for preparing tert-butyl n-((1r,2s,5s)-2-((2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)amino)-5-(dimethylcarbamoyl)cyclohexyl)carbamate | 20180214 |
EP-3752488-A1 | Method for preparing tert-butyl n-((1r,2s,5s)-2-((2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)amino)-5-(dimethylcarbamoyl)cyclohexyl)carbamate | 20180214 |
CA-3087004-A1 | Method for preparing tert-butyl n-((1r,2s,5s)-2-((2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)amino)-5-(dimethylcarbamoyl)cyclohexyl)carbamate | 20180214 |
Complexity: | 248 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 228.0301698 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.0301698 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 68.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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