| CAS Number | 1016819-96-7 |
| Catalog Number | AG019VFK |
| Chemical Name | 3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid |
| IUPAC Name | 3-(3-imidazol-1-ylpropanoylamino)benzoic acid |
| InChI | InChI=1S/C13H13N3O3/c17-12(4-6-16-7-5-14-9-16)15-11-3-1-2-10(8-11)13(18)19/h1-3,5,7-9H,4,6H2,(H,15,17)(H,18,19) |
| InChI Key | ZJDMACQIBMLUOF-UHFFFAOYSA-N |
| MDL Number | MFCD09945541 |
| Molecular Formula | C13H13N3O3 |
| Molecular Weight | 259.2606 |
| SMILES | OC(C1=CC(NC(CCN2C=NC=C2)=O)=CC=C1)=O |
| Synonyms | 3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid,
1016819-96-7,
CTK7G6730,
AC1Q7324,
ZINC19506453,
AKOS000189444,
MCULE-2613955699,
NE38729,
EN300-45107,
|
| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.265g/mol |
| Monoisotopic Mass | 259.096g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number