| CAS Number | 1013915-99-5 |
| Catalog Number | AG0097G2 |
| Chemical Name | CRS3123 (dihydrochloride) |
| IUPAC Name | 5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one;dihydrochloride |
| InChI | InChI=1S/C19H19Br2N3O2S.2ClH/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19;;/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25);2*1H/t14-;;/m1../s1 |
| InChI Key | HZJABMYSJSDCBO-FMOMHUKBSA-N |
| MDL Number | MFCD20926422 |
| Molecular Formula | C19H21Br2Cl2N3O2S |
| Molecular Weight | 586.1679 |
| SMILES | C12C=CSC=1C(=O)C=C(NCCCN[C@H]1C3=CC(Br)=CC(Br)=C3OCC1)N2.[H]Cl.[H]Cl |
| Synonyms | CRS3123 dihydrochloride,
REP 3123 dihydrochloride,
SCHEMBL2172681,
1013915-71-3 (absolute, (+)-rotamer),
(R)-5-(3-(6,8-dibromochroman-4-ylamino)propylamino)thieno[3,2-b]pyridin-7(4H)-one dihydrochloride,
1013915-99-5,
|
| Complexity | 579 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 584.908g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 586.164g/mol |
| Monoisotopic Mass | 582.91g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 90.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number