ChemDiv3_005889
TL;DR: ChemDiv3_005889 (CAS 1177108-98-3) is a chemical compound with molecular formula C20H12BrNO5S2 and molecular weight 488.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-8,15-dioxo-14-phenyl-9-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
Also Known As: ChemDiv3_005889, IDI1_023799, BRD-A24827477-001-01-7, 10-bromo-2,7-dioxo-3-phenyl-2,3,5,5a,7,11b-hexahydroisochromeno[4',3':4,5]thiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid, 10-bromo-2,7-dioxo-3-phenyl-2,3,5,5a,7,11b-hexahydroisochromeno[4',3':4,5]thiopyrano[2,3-d]thiazole-5-carboxylic acid
| Molecular Formula | C20H12BrNO5S2 |
|---|---|
| Molecular Weight | 488.93 g/mol |
| LogP | 3.8913 |
| Topological Polar Surface Area | 85.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 488.93402 |
| Heavy Atoms | 29 |
| Complexity | 1219.3546 |
Chemical Identifiers
| CAS Number | 1177108-98-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C3=C(C4C(C(S3)C(=O)O)OC(=O)C5=C4C=C(C=C5)Br)SC2=O |
Product Overview
ChemDiv3_005889 (CAS 1177108-98-3), with molecular formula C20H12BrNO5S2 and molecular weight 488.93 g/mol. IUPAC: 4-bromo-8,15-dioxo-14-phenyl-9-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid.
Chemical Property Profile of ChemDiv3_005889
Property Insights of ChemDiv3_005889
The XLogP value of 3.8913 indicates that ChemDiv3_005889 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.6 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_005889. Following Lipinski's Rule of Five, ChemDiv3_005889 has 1 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 ChemDiv3_005889?
The CAS number of ChemDiv3_005889 is 1177108-98-3.
What is the molecular formula of ChemDiv3_005889?
The molecular formula of ChemDiv3_005889 is C20H12BrNO5S2.
What is the molecular weight of ChemDiv3_005889?
The molecular weight of ChemDiv3_005889 is 488.93 g/mol.
Where can I buy ChemDiv3_005889?
You can request a quote for ChemDiv3_005889 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005889?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005889 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.