CAS Registry Number: 158807-35-3

Name:

2-​Oxaziridinecarboxyli​c acid, 3-​(4-​cyanophenyl)​-​, 1,​1-​dimethylethyl ester
3-​(4-​Cyanophenyl)​oxaziridine-​2-​carboxylic acid tert-​butyl ester; N-​tert-​Butoxycarbonyl-​3-​(4-​cyanophenyl)​oxaziridine 

Chemical Formula: C13H14N2O3
Exact Mass: 246.10
Molecular Weight: 246.26
m/z: 246.10 (100.0%), 247.10 (14.9%)
Elemental Analysis: C, 63.40; H, 5.73; N, 11.38; O, 19.49

InChI: InChI=1S/C12H16N4O3S/c1-3-15(4-2)12(20)14-13-8-9-7-10(16(18)19)5-6-11(9)17/h5-8,13H,3-4H2,1-2H3,(H,14,20)/b9-8-
InChIKey: LFHYQCAKRSMITE-HJWRWDBZSA-N
Canonical SMILES : CCN(CC)C(=S)NNC=C1C=C(C=CC1=O)[N+](=O)[O-]
Isomeric SMILES: CCN(CC)C(=S)NN/C=C\1/C=C(C=CC1=O)[N+](=O)[O-]

Specification

98%

1. (1) Marsault, Eric; Journal of Medicinal Chemistry 2006, V49(24), P7190-7197 CAPLUS