| CAS Number | 24830-44-2 |
| Catalog Number | AG00BKXG(AGN-PC-00MAT3) |
| Chemical Name | Methyl 3-amino-4-(propan-2-yl)benzoate |
| IUPAC Name | methyl 3-amino-4-propan-2-ylbenzoate |
| InChI | InChI=1S/C11H15NO2/c1-7(2)9-5-4-8(6-10(9)12)11(13)14-3/h4-7H,12H2,1-3H3 |
| InChI Key | CBUMMHYVLRMUDS-UHFFFAOYSA-N |
| MDL Number | MFCD20694327 |
| Molecular Formula | C11H15NO2 |
| Molecular Weight | 193.2423 |
| SMILES | COC(C1=CC(N)=C(C(C)C)C=C1)=O |
| Synonyms | 24830-44-2,
methyl 3-amino-4-(propan-2-yl)benzoate,
3-Amino-4-isopropylbenzoic acid methyl ester,
3-amino-4-isopropyl-benzoic acid methyl ester,
methyl 3-amino-4-isopropylbenzoate,
SCHEMBL13958157,
DTXSID00539441,
ZINC75581229,
AKOS022644362,
MCULE-7683937059,
NE43388,
Z1801307806,
|
| Complexity | 204 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 193.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 193.246g/mol |
| Monoisotopic Mass | 193.11g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 52.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number