| CAS Number | 128311-06-8 |
| Catalog Number | AG000XYK(AGN-PC-0PIQYA) |
| Chemical Name | 1-Azabicyclo[2.2.2]octan-3-amine, N-[(1R)-1-phenylethyl]-, hydrochloride (1:2), (3S)- |
| IUPAC Name | (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride |
| InChI | InChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1 |
| InChI Key | BABMCKVVGDIUCA-DGPOFWGLSA-N |
| MDL Number | MFCD10565648 |
| Molecular Formula | C15H24Cl2N2 |
| Molecular Weight | 303.2705 |
| SMILES | C[C@@H](N[C@@H]1CN2CCC1CC2)C3=CC=CC=C3.[H]Cl.[H]Cl |
| Synonyms | (-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride,
128311-06-8,
(R)-N-((S)-1-Phenylethyl)quinuclidin-3-amine dihydrochloride,
(3S)-N-[(1R)-1-Phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride,
[R-(R*,S*)]-(-)-N-(1-Phenylethyl)-1-Azabicyclo[2.2.2]Octan-3-Amine Dihydrochloride,
SCHEMBL9480731,
CTK8C6339,
CS-M0944,
AKOS025294263,
CS-13387,
DB-062634,
RT-023122,
FT-0673755,
J-005591,
(S)-N-((R)-1-phenylethyl)quinuclidin-3-aMine (dihydrochloride),
(-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride, 98%,
120570-09-4,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 303.271g/mol |
| Monoisotopic Mass | 302.132g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 15.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H315-H319-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number