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2-(4-Aminophenyl)-5-Aminobenzimidazole
CAS: 7621-86-5 | C13H12N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7621-86-5
Molecular Formula:
C13H12N4
Molecular Mass:
224.27 g/mol
Names and Synonyms:
2-(4-Aminophenyl)-5-Aminobenzimidazole
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
Benzimidazole, 5-amino-2-(p-aminophenyl)-
1H-Benzimidazol-5-amine, 2-(4-aminophenyl)-
Benzimidazole, 5(or 6)-amino-2-(p-aminophenyl)-
2-(4-Aminophenyl)-1H-benzimidazol-6-amine
5-Amino-2-(p-aminophenyl)benzimidazole
5,4′-Diamino-2-phenylbenzimidazole
2-(4-Aminophenyl)-5-aminobenzimidazole
5-Amino-2-(4-aminophenyl)benzimidazole
5(6)-Amino-2-(p-aminophenyl)benzimidazole
5(6)-Amino-2-(4′-aminophenyl)benzimidazole
NSC 408148
6,4′-Diamino-2-phenylbenzimidazole
5-Amino-2-(4-aminobenzene)benzimidazole
5-Amino-2-(4-aminophenyl)-1H-benzimidazole
BIA
2-(4-Aminophenyl)-1H-benzimidazol-5-amine
2-(4-Aminophenyl)-1H-benzimidazole-5-amine
5-Amino-2-(4-aminophenyl)benzylimidazole
2-(4-Aminophenyl)-1H-1,3-benzodiazol-6-amine
2-(4-Amino-phenyl)-1H-benzoimidazol-5-ylamine
2-(4-Aminophenyl)-1H-1,3-benzodiazol-5-amine
2-(4-Aminophenyl)-3H-benzimidazol-5-amine
2-(4-Aminophenyl)-1H-benzo[d]imidazol-5-amine
Identifiers:
SMILES:
Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChI:
InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)
Key Properties
Melting Point
>320 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.27 g/mol | CAS Common Chemistry |
| 224.26700000000002 g/mol | RDKit | |
| 224.106196384 g/mol | RDKit | |
| Canonical SMILES | N=1C2=CC(N)=CC=C2NC1C=3C=CC(N)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XAFOTXWPFVZQAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)-5-aminobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.72 Ų | RDKit |
| LogP | 2.3943000000000003 | RDKit |
| Molar Refractivity | 70.35450000000002 | RDKit |
