ChemDiv1_027171
TL;DR: ChemDiv1_027171 (CAS 294845-42-4) is a chemical compound with molecular formula C22H16BrN3O and molecular weight 417.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2S,3aR)-1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
Also Known As: ChemDiv1_027171, A0909/0042635, (1S,2S,3aR)-1-acetyl-2-(4-bromophenyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile, (1S,2S,3aR)-1-acetyl-2-(4-bromophenyl)-10,3a-dihydropyrrolidino[1,2-a]quinolin e-3,3-dicarbonitrile, (1S,2S,3aR)-1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
| Molecular Formula | C22H16BrN3O |
|---|---|
| Molecular Weight | 417.05 g/mol |
| LogP | 4.43946 |
| Topological Polar Surface Area | 67.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 417.04767 |
| Heavy Atoms | 27 |
| Complexity | 1014.7588 |
Chemical Identifiers
| CAS Number | 294845-42-4 |
|---|---|
| SMILES | CC(=O)[C@@H]1[C@H](C([C@@H]2N1C3=CC=CC=C3C=C2)(C#N)C#N)C4=CC=C(C=C4)Br |
Product Overview
ChemDiv1_027171 (CAS 294845-42-4), with molecular formula C22H16BrN3O and molecular weight 417.05 g/mol. IUPAC: (1S,2S,3aR)-1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
Chemical Property Profile of ChemDiv1_027171
Property Insights of ChemDiv1_027171
The XLogP value of 4.43946 indicates that ChemDiv1_027171 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.89 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_027171. Following Lipinski's Rule of Five, ChemDiv1_027171 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_027171?
The CAS number of ChemDiv1_027171 is 294845-42-4.
What is the molecular formula of ChemDiv1_027171?
The molecular formula of ChemDiv1_027171 is C22H16BrN3O.
What is the molecular weight of ChemDiv1_027171?
The molecular weight of ChemDiv1_027171 is 417.05 g/mol.
Where can I buy ChemDiv1_027171?
You can request a quote for ChemDiv1_027171 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_027171?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_027171 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.