| CAS Number | 216576-74-8 |
| Catalog Number | AG00C39M(AGN-PC-0QY7ZV) |
| Chemical Name | 3-(Aminomethyl)-5-methylhex-4-enoic acid |
| IUPAC Name | 3-(aminomethyl)-5-methylhex-4-enoic acid |
| InChI | InChI=1S/C8H15NO2/c1-6(2)3-7(5-9)4-8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11) |
| InChI Key | RILHQHHDJPATCS-UHFFFAOYSA-N |
| MDL Number | MFCD18820135 |
| Molecular Formula | C8H15NO2 |
| Molecular Weight | 157.2102 |
| SMILES | CC(C)=CC(CN)CC(O)=O |
| Synonyms | 216576-74-8,
4,5-Dehydro Pregabalin,
rac 4,5-Dehydro Pregabalin,
3-(Aminomethyl)-5-methyl-4-hexenoic Acid,
4,5-Dehydropregabalin,
3-(aminomethyl)-5-methylhex-4-enoic acid,
4-Hexenoic acid, 3-(aminomethyl)-5-methyl-,
CHEMBL88035,
SCHEMBL3913636,
DTXSID00649498,
AKOS027430297,
FT-0665651,
|
| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 157.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 157.213g/mol |
| Monoisotopic Mass | 157.11g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number