(E)-Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate - CAS 203186-58-7

Name: (E)-Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB056015
Product Name:	(E)-Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate
CAS:	203186-58-7
Synonyms:	ethyl 2-acetyl-3-(dimethylamino)acrylate; (E)-ethyl 2-((dimethylamino)methylene)-3-oxobutanoate; Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate; Ethyl N,N-dimethylaminomethylene acetoacetate; ethyl 2-dimethylaminomethylene-3-oxobutanoate; ethyl (2E)-2-(dimethylaminomethylidene)-3-oxobutanoate; Ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate

Technical Data

IUPAC Name:	ethyl (2E)-2-(dimethylaminomethylidene)-3-oxobutanoate
Description:	(E)-Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate, can be used in the synthesis of N-substituted-[1,2,4]triazoles and 1,2,4-triazolo[3,4-b][1,3,4]thiadiazines having antibacterial activity.
Molecular Weight:	185.22
Molecular Formula:	C9H15NO3
Canonical SMILES:	CCOC(=O)C(=CN(C)C)C(=O)C
InChI:	InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3/b8-6+
InChI Key:	LQSOVGAUOHMPLK-SOFGYWHQSA-N

GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
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Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	185.10519334
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.10519334
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7