| CAS Number | 1396964-92-3 |
| Catalog Number | AG019UN0 |
| Chemical Name | 2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride |
| IUPAC Name | 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride |
| InChI | InChI=1S/C12H16FNO2.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 | JTVBRWPYGVPFDI-UHFFFAOYSA-N |
| MDL Number | MFCD11798840 |
| Molecular Formula | C12H17ClFNO2 |
| Molecular Weight | 261.7203 |
| SMILES | Cl.CC(C(C(O)=O)NCC1=CC(F)=CC=C1)C |
| Synonyms | 2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride,
1396964-92-3,
CTK6A3787,
AC1Q3917,
AKOS008090953,
MCULE-4772688909,
NE20868,
EN300-42179,
|
| Complexity | 233 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.721g/mol |
| Monoisotopic Mass | 261.093g/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