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Molecule
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 Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
934-22-5
SMILES
Nc1ccc2nc[nH]c2c1
InChI Key
WFRXSXUDWCVSPI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)
Names and Synonyms
- 5-Aminobenzimidazole Synonym
- 1H-Benzimidazol-6-amine Synonym
- Benzimidazole, 5-amino- Synonym
- 1H-Benzimidazol-5-amine Synonym
- Benzimidazole, 5(or 6)-amino- Synonym
- 5-Aminobenzimidazole Synonym
- 6-Aminobenzimidazole Synonym
- NSC 231612 Synonym
- 1H-Benzimidazol-5-ylamine Synonym
- 3H-Benzo[d]imidazol-5-amine Synonym
- Benzimidazol-5-amine Synonym
- 1H-Benzoimidazol-5-ylamine Synonym
- 1H-1,3-Benzodiazol-6-amine Synonym
- 1H-1,3-Benzodiazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.15400000000002 g/mol | RDKit | |
| 133.154 g/mol | RDKit | |
| 134.162 g/mol | chempirical lib | |
| Canonical SMILES | N1=CNC=2C=CC(N)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WFRXSXUDWCVSPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 5-Aminobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| 54.7 Ų | RDKit | |
| 50.38 Ų | chempirical lib | |
| LogP | 1.1451 | RDKit |
| Molar Refractivity | 40.506099999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 133.063997224 g/mol | RDKit |
| Boiling Point | 222 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3.
