| CAS Number | 1609563-71-4 |
| Catalog Number | AG01EO44(AGN-PC-3H4668) |
| Chemical Name | (1R,2R)-2-PCCA(hydrochloride) |
| IUPAC Name | N-(2-amino-3-methylpentyl)-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;dihydrochloride |
| InChI | InChI=1S/C30H37N3O.2ClH/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29;;/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3;2*1H |
| InChI Key | ZRMICUFWAJDIQJ-UHFFFAOYSA-N |
| MDL Number | MFCD31657321 |
| Molecular Formula | C30H39Cl2N3O |
| Molecular Weight | 528.5562 |
| SMILES | C(N(C[C@H]([C@H](CC)C)N)C1=CC=C(C=C1)C2=CC=C(CCC)C=C2)(=O)[C@H]3[C@@H](C3)C4=CC=CC=N4.Cl.Cl |
| Synonyms | (1R,2R)-2-PCCA 2HCl,
1609563-71-4,
(1S,2S)-2-PCCA HCl,
1609563-70-3,
|
| Complexity | 623 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 527.247g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 528.562g/mol |
| Monoisotopic Mass | 527.247g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 59.2A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number