3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
-2.3611 -0.0993 1.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -1.1016 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 1.0450 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 0.4279 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2383 0.1803 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -0.1590 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 1.2347 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 -1.2912 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3986 -0.2369 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 1.5096 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 0.0988 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -1.2514 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 0.2371 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 0.1093 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 0.3881 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 2.2697 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 -2.3210 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 -0.3902 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-pyrazin-2-ylethanamine
4.2 InChI
InChI=1S/C6H9N3/c1-5(7)6-4-8-2-3-9-6/h2-5H,7H2,1H3
4.3 InChIKey
IIGXIHLJMZQHJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=NC=CN=C1)N
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)