| CAS Number | 1097783-82-8 |
| Catalog Number | AG01F9FD(AGN-PC-3H49CD) |
| Chemical Name | 2-(3-Cyanophenyl)-1H-benzo[d]imidazole-6-carboxylic acid |
| IUPAC Name | 2-(3-cyanophenyl)-3H-benzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C15H9N3O2/c16-8-9-2-1-3-10(6-9)14-17-12-5-4-11(15(19)20)7-13(12)18-14/h1-7H,(H,17,18)(H,19,20) |
| InChI Key | WSQUBEXNKYBRJM-UHFFFAOYSA-N |
| MDL Number | MFCD20265179 |
| Molecular Formula | C15H9N3O2 |
| Molecular Weight | 263.2509 |
| SMILES | C12=CC(C(=O)O)=CC=C1N=C(C1C=CC=C(C#N)C=1)N2 |
| Synonyms | 2-(3-Cyanophenyl)benzimidazole-6-carboxylic acid,
1097783-82-8,
2-(3-Cyanophenyl)-1H-benzo[d]imidazole-6-carboxylic acid,
MFCD20265179,
ZINC37400904,
2-(3-Cyanophenyl)benzimidazole-6-carboxylic acid, AldrichCPR,
|
| Complexity | 430 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.256g/mol |
| Monoisotopic Mass | 263.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 89.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number