| CAS Number | 68740-33-0 |
| Catalog Number | AG00FGYC(AGN-PC-0WA6X4) |
| Chemical Name | 2-Methyl-1-propyl-1,3-benzodiazole-5-carboxylic acid |
| IUPAC Name | 2-methyl-1-propylbenzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C12H14N2O2/c1-3-6-14-8(2)13-10-7-9(12(15)16)4-5-11(10)14/h4-5,7H,3,6H2,1-2H3,(H,15,16) |
| InChI Key | LRHJEZOOBANSGC-UHFFFAOYSA-N |
| MDL Number | MFCD11103016 |
| Molecular Formula | C12H14N2O2 |
| Molecular Weight | 218.2518 |
| SMILES | CCCn1c(C)nc2c1ccc(c2)C(=O)O |
| Synonyms | 2-Methyl-1-propyl-1,3-benzodiazole-5-carboxylic acid,
68740-33-0,
2-methyl-1-propyl-1H-benzimidazole-5-carboxylic acid,
SCHEMBL2687107,
LRHJEZOOBANSGC-UHFFFAOYSA-N,
ZINC9280132,
KM5701,
AKOS000349794,
V7293,
2-Methyl-1-n-propylbenzimidazole-5-carboxylic acid,
C12H14N2O2,
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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 | 218.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.256g/mol |
| Monoisotopic Mass | 218.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number