CAS Registry Number: 675882-71-0

Name:

Benzoic acid, 3-​amino-​5-​methyl-​4-​[(1-​oxobutyl)​amino]​-​, methyl ester
3-​Amino-​4-​butyrylamino-​5-​methylbenzoic acid methyl ester; Methyl 3-​amino-​4-​butanamido-​5-​methylbenzoate 

Chemical Formula: C13H18N2O3
Exact Mass: 250.13
Molecular Weight: 250.29
m/z: 250.13 (100.0%), 251.14 (14.4%), 252.14 (1.6%)
Elemental Analysis: C, 62.38; H, 7.25; N, 11.19; O, 19.18

InChI: InChI=1S/C13H18N2O3/c1-4-5-11(16)15-12-8(2)6-9(7-10(12)14)13(17)18-3/h6-7H,4-5,14H2,1-3H3,(H,15,16)
InChIKey: UITANFWKOFOWHF-UHFFFAOYSA-N
Canonical SMILES : CCCC(=O)NC1=C(C=C(C=C1N)C(=O)OC)C

Specification

98%

1. (1) Li, Xiang; Acta Crystallographica, Section E: Structure Reports Online 2008, V64(6), Po1063, o1063/1-o1063/8 CAPLUS