| CAS Number | 1396962-45-0 |
| Catalog Number | AG019WLM |
| Chemical Name | 2-{[(3-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride |
| IUPAC Name | 2-[(3-chlorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride |
| InChI | InChI=1S/C12H16ClNO2.ClH/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H |
| InChI Key | XSXBXQVYEMNMCC-UHFFFAOYSA-N |
| MDL Number | MFCD12913095 |
| Molecular Formula | C12H17Cl2NO2 |
| Molecular Weight | 278.1749 |
| SMILES | Cl.CC(C(C(O)=O)NCC1=CC(Cl)=CC=C1)C |
| Synonyms | 2-{[(3-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride,
1396962-45-0,
CTK6A3785,
AC1Q3916,
AKOS008090830,
MCULE-3098897814,
NE22022,
EN300-52333,
Z802671576,
|
| Complexity | 233 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.173g/mol |
| Monoisotopic Mass | 277.064g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 49.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number