| CAS Number | 1049711-81-0 |
| Catalog Number | AG019PMJ |
| Chemical Name | 4-Amino-3-(methylsulfanyl)benzoic acid hydrochloride |
| IUPAC Name | 4-amino-3-methylsulfanylbenzoic acid;hydrochloride |
| InChI | InChI=1S/C8H9NO2S.ClH/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4H,9H2,1H3,(H,10,11);1H |
| InChI Key | HGMBXHRUWKUPSG-UHFFFAOYSA-N |
| MDL Number | MFCD08262845 |
| Molecular Formula | C8H10ClNO2S |
| Molecular Weight | 219.6885 |
| SMILES | Cl.CSC1=C(N)C=CC(C(O)=O)=C1 |
| Synonyms | 4-amino-3-(methylsulfanyl)benzoic acid hydrochloride,
1049711-81-0,
4-amino-3-(methylthio)benzoic acid hydrochloride,
AC1Q3C6B,
CTK7B4851,
AKOS009092702,
MCULE-4560960386,
NE20048,
EN300-24332,
Z199409190,
|
| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.012g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.683g/mol |
| Monoisotopic Mass | 219.012g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 88.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number