| CAS Number | 1020399-49-8 |
| Catalog Number | AG008TLM(AGN-PC-0WG87K) |
| Chemical Name | CARM1-IN-1 |
| IUPAC Name | (3E,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one |
| InChI | InChI=1S/C26H21Br2NO3/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19/h1-13,30-31H,14-16H2/b20-10+,21-11+ |
| InChI Key | KNMFTTWVELIVCC-CLVAPQHMSA-N |
| MDL Number | MFCD23115307 |
| Molecular Formula | C26H21Br2NO3 |
| Molecular Weight | 555.2578 |
| SMILES | BrC1=CC(/C=C2CN(CC3=CC=CC=C3)C/C(C2=O)=CC4=CC(Br)=C(O)C=C4)=CC=C1O |
| Synonyms | CARM1-IN-1,
CHEMBL261261,
1020399-49-8,
BDBM50347703,
ZINC29051656,
AKOS030260402,
CS-3970,
HY-12759,
(3E,5E)-1-BENZYL-3,5-BIS(3-BROMO-4-HYDROXYBENZYLIDENE)PIPERIDIN-4-ONE,
|
| Complexity | 670 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 554.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 555.266g/mol |
| Monoisotopic Mass | 552.989g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 60.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number