ChemDiv1_010822
TL;DR: ChemDiv1_010822 (CAS 331950-47-1) is a chemical compound with molecular formula C17H14BrN3O4 and molecular weight 403.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
Also Known As: ChemDiv1_010822, BAS 00666758, J2.982.744C, AB00075109-01, A0907/0042600
| Molecular Formula | C17H14BrN3O4 |
|---|---|
| Molecular Weight | 403.02 g/mol |
| LogP | 2.20018 |
| Topological Polar Surface Area | 114.44 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 403.01678 |
| Heavy Atoms | 25 |
| Complexity | 912.9583 |
Chemical Identifiers
| CAS Number | 331950-47-1 |
|---|---|
| SMILES | CCOC(=O)C1=C(OC(=C(C12C3=C(C=CC(=C3)Br)NC2=O)C#N)N)C |
Product Overview
ChemDiv1_010822 (CAS 331950-47-1), with molecular formula C17H14BrN3O4 and molecular weight 403.02 g/mol. IUPAC: ethyl 6'-amino-5-bromo-5'-cyano-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate.
Chemical Property Profile of ChemDiv1_010822
Property Insights of ChemDiv1_010822
The XLogP value of 2.20018 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_010822. The TPSA of 114.44 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_010822. Following Lipinski's Rule of Five, ChemDiv1_010822 has 2 hydrogen bond donor(s) and 6 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_010822?
The CAS number of ChemDiv1_010822 is 331950-47-1.
What is the molecular formula of ChemDiv1_010822?
The molecular formula of ChemDiv1_010822 is C17H14BrN3O4.
What is the molecular weight of ChemDiv1_010822?
The molecular weight of ChemDiv1_010822 is 403.02 g/mol.
Where can I buy ChemDiv1_010822?
You can request a quote for ChemDiv1_010822 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_010822?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_010822 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.