| CAS Number | 1396967-33-1 |
| Catalog Number | AG019UM6 |
| Chemical Name | 3-Methyl-2-{[(pyridin-3-yl)methyl]amino}butanoic acid dihydrochloride |
| IUPAC Name | 3-methyl-2-(pyridin-3-ylmethylamino)butanoic acid;dihydrochloride |
| InChI | InChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-4-3-5-12-6-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H |
| InChI Key | WIDGHMKRVKHQNM-UHFFFAOYSA-N |
| MDL Number | MFCD11798841 |
| Molecular Formula | C11H18Cl2N2O2 |
| Molecular Weight | 281.1788 |
| SMILES | Cl.Cl.CC(C(C(O)=O)NCC1=CN=CC=C1)C |
| Synonyms | 3-methyl-2-[(pyridin-3-ylmethyl)amino]butanoic acid dihydrochloride,
1396967-33-1,
(Pyridin-3-ylmethyl)valine dihydrochloride,
AC1Q3A54,
CTK6A3795,
AKOS008090965,
MCULE-7994088650,
NE18415,
EN300-42110,
|
| Complexity | 207 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 281.177g/mol |
| Monoisotopic Mass | 280.075g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 62.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number