| CAS Number | 1379336-58-9 |
| Catalog Number | AG01ABZJ(AGN-PC-0WO7B6) |
| Chemical Name | 2-amino-1-methyl-1H-1,3-benzodiazole-4-carbonitrile |
| IUPAC Name | 2-amino-1-methylbenzimidazole-4-carbonitrile |
| InChI | InChI=1S/C9H8N4/c1-13-7-4-2-3-6(5-10)8(7)12-9(13)11/h2-4H,1H3,(H2,11,12) |
| InChI Key | CBFUQOZEBASVOV-UHFFFAOYSA-N |
| MDL Number | MFCD20038395 |
| Molecular Formula | C9H8N4 |
| Molecular Weight | 172.1866 |
| SMILES | NC1=NC2=C(N1C)C=CC=C2C#N |
| Synonyms | 2-amino-1-methyl-1H-1,3-benzodiazole-4-carbonitrile,
1379336-58-9,
ZINC95829376,
AKOS026253402,
MCULE-3115145446,
NE41480,
Z1694636543,
|
| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 172.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 172.191g/mol |
| Monoisotopic Mass | 172.075g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 67.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
Lot Number