| CAS Number | 1155137-33-9 |
| Catalog Number | AG019SDP(AGN-PC-0WOWTB) |
| Chemical Name | 4-{[(Tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid |
| IUPAC Name | 5-chloro-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid |
| InChI | InChI=1S/C13H16ClNO5/c1-13(2,3)20-12(18)15-9-6-10(19-4)7(11(16)17)5-8(9)14/h5-6H,1-4H3,(H,15,18)(H,16,17) |
| InChI Key | KSVAZTGIFFIBGH-UHFFFAOYSA-N |
| MDL Number | MFCD02682168 |
| Molecular Formula | C13H16ClNO5 |
| Molecular Weight | 301.7228 |
| SMILES | COC1=C(C(O)=O)C=C(Cl)C(NC(OC(C)(C)C)=O)=C1 |
| Synonyms | 4-{[(tert-butoxy)carbonyl]amino}-5-chloro-2-methoxybenzoic acid,
1155137-33-9,
ZINC2582922,
AKOS008137175,
MCULE-5837376160,
NE32641,
EN300-93266,
Z1267875534,
|
| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.723g/mol |
| Monoisotopic Mass | 301.072g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number