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6-Hydrazinyl-9H-Purine
CAS: 5404-86-4 | C5H6N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5404-86-4
Molecular Formula:
C5H6N6
Molecular Weight:
150.14499999999998 g/mol
Names and Synonyms:
6-Hydrazinyl-9H-Purine
(9H-Purin-6-yl)-hydrazine
6-Hydrazinyl-7H-purine
NSC 7354
6-Hydrazinopurine
6-Hydrazino-1H-purine
6-Hydrazinyl-9H-purine
6H-Purin-6-one, 1,7-dihydro-, hydrazone
Purine, 6-hydrazino-
9H-Purine, 6-hydrazinyl-
Identifiers:
SMILES:
NNc1ncnc2[nH]cnc12
InChI:
InChI=1S/C5H6N6/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,6H2,(H2,7,8,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.15 g/mol | Legacy Database |
| cas-canonical-smile | N(N)=C1N=CNC=2N=CNC12 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N6/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,6H2,(H2,7,8,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=IUEISQYNCXVHTJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 230 °C None | Legacy Database |
| cas-name | 6-Hydrazinyl-9H-purine None | Legacy Database |
| LogP | -0.36150000000000077 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06539419199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.51 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.49379999999999 | RDKit |
