Dimethyl 2-(Phenylamino)-2-butenedioate - CAS 54494-74-5

Catalog:	BB028698
Product Name:	Dimethyl 2-(Phenylamino)-2-butenedioate
CAS:	54494-74-5
Synonyms:	2-anilino-2-butenedioic acid dimethyl ester; dimethyl 2-anilinobut-2-enedioate

Technical Data

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Computed Properties

IUPAC Name:	dimethyl 2-anilinobut-2-enedioate
Description:	Dimethyl 2-(Phenylamino)-2-butenedioate (CAS# 54494-74-5 ) is a useful research chemical.
Molecular Weight:	235.24
Molecular Formula:	C12H13NO4
Canonical SMILES:	COC(=O)C=C(C(=O)OC)NC1=CC=CC=C1
InChI:	InChI=1S/C12H13NO4/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChI Key:	LCHIHUQAZKSJRB-UHFFFAOYSA-N
LogP:	1.40140

Publication Number	Title	Priority Date
GB-2174395-A	Herbicidal 2-(2-imidazolin-2-yl)pyridine derivatives	19860509
US-4459409-A	Process for the preparation of 2,3-quinolinedicarboxylic acids	19820525
US-4656283-A	Alkyl esters of substituted 2-methyl-3-quinolinecarboxylic acid and quinoline-2,3-dicarboxylic acid	19820525
US-4843162-A	Alkyl esters of substituted 2-methyl-3-quinolinecarboxylic acid and quinoline-2,3-dicarboxylic acid	19820525
US-4910327-A	Alkyl esters of substituted 2-methyl-3-quinolinecarboxylic acid and quinoline-2,3-dicarboxylic acid: dialkyl 3-(substituted)phenylaminobut-2-ene-dioates and methods for the preparation thereof	19820525

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Complexity:	306
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	235.0844579
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	235.0844579
Rotatable Bond Count:	6
Topological Polar Surface Area:	64.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	2.5