| CAS Number | 904686-95-9 |
| Catalog Number | AG00IG5G(AGN-PC-0WADOY) |
| Chemical Name | Methyl 1-isopropyl-2-methyl-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 2-methyl-1-propan-2-ylbenzimidazole-5-carboxylate |
| InChI | InChI=1S/C13H16N2O2/c1-8(2)15-9(3)14-11-7-10(13(16)17-4)5-6-12(11)15/h5-8H,1-4H3 |
| InChI Key | WLTJFLMJMFOWKP-UHFFFAOYSA-N |
| MDL Number | MFCD22574966 |
| Molecular Formula | C13H16N2O2 |
| Molecular Weight | 232.2783 |
| SMILES | COC(=O)c1ccc2c(c1)nc(n2C(C)C)C |
| Synonyms | METHYL 1-ISOPROPYL-2-METHYL-1,3-BENZODIAZOLE-5-CARBOXYLATE,
904686-95-9,
KM5704,
ZINC76210291,
V8922,
C13H16N2O2,
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| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.283g/mol |
| Monoisotopic Mass | 232.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number