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5-Aminobenzimidazole
CAS: 934-22-5 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-22-5
Molecular Formula:
C7H7N3
Molecular Weight:
133.15400000000002 g/mol
Names and Synonyms:
5-Aminobenzimidazole
1H-Benzimidazol-6-amine
Benzimidazole, 5-amino-
1H-Benzimidazol-5-amine
Benzimidazole, 5(or 6)-amino-
5-Aminobenzimidazole
6-Aminobenzimidazole
NSC 231612
1H-Benzimidazol-5-ylamine
3H-Benzo[d]imidazol-5-amine
Benzimidazol-5-amine
1H-Benzoimidazol-5-ylamine
1H-1,3-Benzodiazol-6-amine
1H-1,3-Benzodiazol-5-amine
Identifiers:
SMILES:
Nc1ccc2nc[nH]c2c1
InChI:
InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1451 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 222 °C @ Press: 3.5 Torr None | Legacy Database |
| cas-canonical-smile | N1=CNC=2C=CC(N)=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WFRXSXUDWCVSPI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108-109 °C None | Legacy Database |
| cas-name | 5-Aminobenzimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.506099999999996 | RDKit |
