| CAS Number | 766502-50-5 |
| Catalog Number | AG00G89Y(AGN-PC-0WG88Q) |
| Chemical Name | N-3-(Sulfopropyl)-3-methoxy-5-methylaniline |
| IUPAC Name | 3-(3-methoxy-5-methylanilino)propane-1-sulfonic acid |
| InChI | InChI=1S/C11H17NO4S/c1-9-6-10(8-11(7-9)16-2)12-4-3-5-17(13,14)15/h6-8,12H,3-5H2,1-2H3,(H,13,14,15) |
| InChI Key | DYPGTLUYQZIULN-UHFFFAOYSA-N |
| MDL Number | MFCD26142687 |
| Molecular Formula | C11H17NO4S |
| Molecular Weight | 259.3220 |
| SMILES | O=S(CCCNC1=CC(C)=CC(OC)=C1)(O)=O |
| Synonyms | 766502-50-5,
1-Propanesulfonicacid,3-[(3-methoxy-5-methylphenyl)amino]-,
HMMPS,
AMBZ0371,
SCHEMBL2111043,
DTXSID50856635,
AKOS032961196,
ZINC118054989,
AM85906,
QC-4777,
N-(3-sulfopropyl)- 3-Methoxy-5-Methylaniline,
3-(3-methoxy-5-methylanilino)propane-1-sulfonic acid,
3-(3-methoxy-5-methylphenylamino)propane-1-sulfonic acid,
3-((3-METHOXY-5-METHYLPHENYL)AMINO)PROPANE-1-SULFONIC ACID,
3-[(3-Methoxy-5-methylphenyl)amino]-1-propanesulfonic acid,
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| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.32g/mol |
| Monoisotopic Mass | 259.088g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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