| CAS Number | 191604-71-4 |
| Catalog Number | AG00AV7O(AGN-PC-01WEOQ) |
| Chemical Name | Methyl 5-amino-2-(methylsulfanyl)benzoate |
| IUPAC Name | methyl 5-amino-2-methylsulfanylbenzoate |
| InChI | InChI=1S/C9H11NO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,10H2,1-2H3 |
| InChI Key | DHHOOXLPZOZXKF-UHFFFAOYSA-N |
| MDL Number | MFCD14621942 |
| Molecular Formula | C9H11NO2S |
| Molecular Weight | 197.2541 |
| SMILES | COC(C1=C(SC)C=CC(N)=C1)=O |
| Synonyms | 191604-71-4,
methyl 5-amino-2-(methylsulfanyl)benzoate,
Methyl 5-amino-2-(methylthio)benzoate,
methyl 5-amino-2-methylsulfanylbenzoate,
SCHEMBL6999569,
CTK8H4273,
DHHOOXLPZOZXKF-UHFFFAOYSA-N,
Benzoic acid, 5-amino-2-(methylthio)-, methyl ester (9CI),
methyl 2-methylthio-5-aminobenzoate,
ZINC39084452,
AKOS010561203,
A1-11630,
Z2832012379,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.252g/mol |
| Monoisotopic Mass | 197.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 77.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number