| CAS Number | 1042576-47-5 |
| Catalog Number | AG019MUT |
| Chemical Name | 3-{[(Propan-2-yl)carbamoyl]amino}benzoic acid |
| IUPAC Name | 3-(propan-2-ylcarbamoylamino)benzoic acid |
| InChI | InChI=1S/C11H14N2O3/c1-7(2)12-11(16)13-9-5-3-4-8(6-9)10(14)15/h3-7H,1-2H3,(H,14,15)(H2,12,13,16) |
| InChI Key | INASDOHNWMOPFW-UHFFFAOYSA-N |
| MDL Number | MFCD11099540 |
| Molecular Formula | C11H14N2O3 |
| Molecular Weight | 222.2405 |
| SMILES | CC(NC(NC1=CC(C(O)=O)=CC=C1)=O)C |
| Synonyms | 3-{[(propan-2-yl)carbamoyl]amino}benzoic acid,
1042576-47-5,
3-{[(isopropylamino)carbonyl]amino}benzoic acid,
3-(3-isopropyl-ureido)-benzoic acid,
AC1Q1Q8B,
SCHEMBL1586460,
CTK6B0057,
ZINC20209282,
AKOS009223493,
MCULE-9723372773,
NE18260,
EN300-37360,
Z394693466,
|
| Complexity | 266 |
| 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