Methyl 2-(3-oxobutanoylamino)benzoate - CAS 81937-41-9

Catalog:	BB048794
Product Name:	Methyl 2-(3-oxobutanoylamino)benzoate
CAS:	81937-41-9
Synonyms:	Benzoic acid, 2-[(1,3-dioxobutyl)amino]-, methyl ester; methyl 2-(acetoacetylamino)benzoate; Methyl N-acetoacetylanthranilate; N-Acetoacetylanthranilic acid methyl ester; N-[2-(Methoxycarbonyl)phenyl]-3-oxobutyramide; 2-(3-oxo-butanoylamino)-benzoic acid methyl ester

Technical Data

IUPAC Name:	methyl 2-(3-oxobutanoylamino)benzoate
Description:	Methyl 2-(3-oxobutanoylamino)benzoate (CAS# 81937-41-9 ) is a useful research chemical.
Molecular Weight:	235.24
Molecular Formula:	C12H13NO4
Canonical SMILES:	CC(=O)CC(=O)NC1=CC=CC=C1C(=O)OC
InChI:	InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-6-4-3-5-9(10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChI Key:	ZMRPSFSQZDTZLX-UHFFFAOYSA-N
Boiling Point:	437.7±30.0 °C at 760 mmHg
Purity:	≥ 95 %
Density:	1.2±0.1 g/cm³

Complexity:	314
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:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	235.0844579
Rotatable Bond Count:	5
Topological Polar Surface Area:	72.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5