CAS Registry Number: 152628-01-8

Name:

Benzoic acid, 3-​methyl-​5-​nitro-​4-​[(1-​oxobutyl)​amino]​-​, methyl ester
4-​Butyrylamino-​3-​methyl-​5-​nitrobenzoic acid methyl ester 

Chemical Formula: C13H16N2O5
Exact Mass: 280.11
Molecular Weight: 280.28
m/z: 280.11 (100.0%), 281.11 (14.4%), 282.11 (2.1%)
Elemental Analysis: C, 55.71; H, 5.75; N, 9.99; O, 28.54

InChI: InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKey: IGCBUUTXGYCQAI-UHFFFAOYSA-N
Canonical SMILES : CCCC(=O)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC)C

Specification

98%

PCT Int. Appl. (2009), WO 2009116089 A2 20090924.

PCT Int. Appl. (2009), WO 2009034029 A2 20090319.