Back to Search
2-Guanidinobenzimidazole
CAS: 5418-95-1 | C8H9N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5418-95-1
Molecular Formula:
C8H9N5
Molecular Mass:
175.20 g/mol
Names and Synonyms:
2-Guanidinobenzimidazole
Guanidine, N-1H-benzimidazol-2-yl-
Guanidine, (2-benzimidazolyl)-
Guanidine, 1H-benzimidazol-2-yl-
N-1H-Benzimidazol-2-ylguanidine
2-Guanidinobenzimidazole
2-Benzimidazolylguanidine
NSC 10548
(1H-Benzimidazol-2-yl)guanidine
1-(1H-1,3-Benzimidazol-2-yl)guanidine
1-(1H-1,3-Benzodiazol-2-yl)guanidine
1-(1H-Benzo[d]imidazol-2-yl)guanidine
1-(1H-Benzimidazol-2-yl)guanidine
2-(1H-Benzimidazol-2-yl)guanidine
Identifiers:
SMILES:
N=C(N)Nc1nc2ccccc2[nH]1
InChI:
InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
Key Properties
Melting Point
245 °C (decomp)
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 | 175.20 g/mol | CAS Common Chemistry |
| 175.19500000000002 g/mol | RDKit | |
| 175.08579528799999 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JJWCTKUQWXYIIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | 2-Guanidinobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.58000000000001 Ų | RDKit |
| LogP | 0.8682699999999999 | RDKit |
| Molar Refractivity | 51.6305 | RDKit |
