| CAS Number | 1001572-50-4 |
| Catalog Number | AG01B9XG |
| Chemical Name | [(propan-2-yl)carbamoyl]methyl 4-aminobenzoate |
| IUPAC Name | [2-oxo-2-(propan-2-ylamino)ethyl] 4-aminobenzoate |
| InChI | InChI=1S/C12H16N2O3/c1-8(2)14-11(15)7-17-12(16)9-3-5-10(13)6-4-9/h3-6,8H,7,13H2,1-2H3,(H,14,15) |
| InChI Key | JXSHMBJUXXQRML-UHFFFAOYSA-N |
| MDL Number | MFCD13225823 |
| Molecular Formula | C12H16N2O3 |
| Molecular Weight | 236.2670 |
| SMILES | CC(NC(COC(C1=CC=C(N)C=C1)=O)=O)C |
| Synonyms | [(propan-2-yl)carbamoyl]methyl 4-aminobenzoate,
1001572-50-4,
AC1OT1O9,
ZINC5709121,
AKOS008907325,
[2-oxo-2-(propan-2-ylamino)ethyl] 4-aminobenzoate,
Z19704343,
ZINC05709121,
CID7781047,
|
| Complexity | 271 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.271g/mol |
| Monoisotopic Mass | 236.116g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number