| CAS Number | 952512-22-0 |
| Catalog Number | AG00IIW4(AGN-PC-0WOL19) |
| Chemical Name | Methyl 7-chloro-2-methyl-1H-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 7-chloro-2-methyl-3H-benzimidazole-5-carboxylate |
| InChI | InChI=1S/C10H9ClN2O2/c1-5-12-8-4-6(10(14)15-2)3-7(11)9(8)13-5/h3-4H,1-2H3,(H,12,13) |
| InChI Key | PXDVDEFZBWZDRO-UHFFFAOYSA-N |
| MDL Number | MFCD28166415 |
| Molecular Formula | C10H9ClN2O2 |
| Molecular Weight | 224.6437 |
| SMILES | COC(=O)c1cc(Cl)c2c(c1)nc([nH]2)C |
| Synonyms | 952512-22-0,
methyl 7-chloro-2-methyl-1H-benzo[d]imidazole-5-carboxylate,
METHYL 7-CHLORO-2-METHYL-1H-1,3-BENZODIAZOLE-5-CARBOXYLATE,
SCHEMBL1759226,
PXDVDEFZBWZDRO-UHFFFAOYSA-N,
AKOS027253181,
ZINC117019611,
1H-Benzimidazole-5-carboxylic acid, 7-chloro-2-methyl-, methyl ester,
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| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.644g/mol |
| Monoisotopic Mass | 224.035g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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