| CAS Number | 1437794-52-9 |
| Catalog Number | AG00AQGV(AGN-PC-0WADV8) |
| Chemical Name | Methyl 3-butyl-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 3-butylbenzimidazole-5-carboxylate |
| InChI | InChI=1S/C13H16N2O2/c1-3-4-7-15-9-14-11-6-5-10(8-12(11)15)13(16)17-2/h5-6,8-9H,3-4,7H2,1-2H3 |
| InChI Key | CGNCAMUTIRSJPD-UHFFFAOYSA-N |
| MDL Number | MFCD24448793 |
| Molecular Formula | C13H16N2O2 |
| Molecular Weight | 232.2783 |
| SMILES | CCCCn1cnc2c1cc(cc2)C(=O)OC |
| Synonyms | Methyl 3-butyl-1,3-benzodiazole-5-carboxylate,
1437794-52-9,
ZINC95495628,
V3273,
C13H16N2O2,
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| Complexity | 270 |
| 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 | 5 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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