| CAS Number | 1153985-64-8 |
| Catalog Number | AG000FXA(AGN-PC-0WA4TT) |
| Chemical Name | 1-t-Butyl-benzoimidazole-5-carboxylic acid |
| IUPAC Name | 1-tert-butylbenzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C12H14N2O2/c1-12(2,3)14-7-13-9-6-8(11(15)16)4-5-10(9)14/h4-7H,1-3H3,(H,15,16) |
| InChI Key | FSOOAHYUSUSXLS-UHFFFAOYSA-N |
| MDL Number | MFCD12139958 |
| Molecular Formula | C12H14N2O2 |
| Molecular Weight | 218.2518 |
| SMILES | OC(=O)c1ccc2c(c1)ncn2C(C)(C)C |
| Synonyms | 1-t-Butyl-benzoimidazole-5-carboxylic acid,
1153985-64-8,
ACMC-2099q2,
CTK8A9294,
DTXSID30656195,
ANW-16872,
MFCD12139958,
ZINC36780009,
TC-105617,
Z7705,
K-1094,
1-tert-Butyl-1H-benzimidazole-5-carboxylic acid,
1-tert-Butyl-1H-benzimidazole-5-carboxylic acid, AldrichCPR,
1H-Benzimidazole-5-carboxylic acid, 1-(1,1-dimethylethyl)-,
C12H14N2O2,
|
| Complexity | 285 |
| 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 | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number