| CAS Number | 144835-21-2 |
| Catalog Number | AG01AD4L |
| Chemical Name | 4-([(Propan-2-yl)carbamoyl]amino)benzoic acid |
| IUPAC Name | 4-(propan-2-ylcarbamoylamino)benzoic acid |
| InChI | InChI=1S/C11H14N2O3/c1-7(2)12-11(16)13-9-5-3-8(4-6-9)10(14)15/h3-7H,1-2H3,(H,14,15)(H2,12,13,16) |
| InChI Key | GOJKQOQOFSGQPU-UHFFFAOYSA-N |
| MDL Number | MFCD11167459 |
| Molecular Formula | C11H14N2O3 |
| Molecular Weight | 222.2405 |
| SMILES | CC(NC(NC1=CC=C(C(O)=O)C=C1)=O)C |
| Synonyms | 4-{[(propan-2-yl)carbamoyl]amino}benzoic acid,
144835-21-2,
4-(3-Isopropyl-ureido)-benzoic acid,
SCHEMBL1587137,
GOJKQOQOFSGQPU-UHFFFAOYSA-N,
ZINC20209256,
AKOS009223323,
MCULE-3190373729,
NE15028,
Z607822582,
Benzoic acid, 4-[[[(1-methylethyl)amino]carbonyl]amino]-,
|
| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.244g/mol |
| Monoisotopic Mass | 222.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number