| CAS Number | 1049740-32-0 |
| Catalog Number | AG01DZGE |
| Chemical Name | A331440DiHydrochloride |
| IUPAC Name | 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile;dihydrochloride |
| InChI | InChI=1S/C22H27N3O.2ClH/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19;;/h4-11,21H,3,12-15,17H2,1-2H3;2*1H/t21-;;/m1../s1 |
| InChI Key | XFPYVTSGYYMTFS-GHVWMZMZSA-N |
| MDL Number | MFCD08705336 |
| Molecular Formula | C22H29Cl2N3O |
| Molecular Weight | 422.3912 |
| SMILES | Cl.Cl.CN([C@H]1CN(CC1)CCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C |
| Synonyms | A 331440 dihydrochloride,
1049740-32-0,
A331440DiHydrochloride,
A-331440 dihydrochloride,
AKOS024458297,
A-331440 dihydrochloride, >=98% (HPLC), solid,
4 inverted exclamation mark -[3-[(3(R)-Dimethylamino-1-pyrrolidinyl]propoxy]-[1,1-biphenyl]-4 inverted exclamation mark(R)-carbonitrile dihydrochloride,
4'-[3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy]-[1,1'-biphenyl]-4-carbonitrile dihydrochloride,
XFPYVTSGYYMTFS-GHVWMZMZSA-N,
|
| Complexity | 455 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 421.169g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 422.394g/mol |
| Monoisotopic Mass | 421.169g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 39.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number