ChemDiv1_023698
TL;DR: ChemDiv1_023698 (CAS 331944-63-9) is a chemical compound with molecular formula C29H23N3O6S and molecular weight 541.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
Also Known As: ChemDiv1_023698, BAS 00655806, 4-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,5a,6-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)phenyl 4-methylbenzenesulfonate, [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate, 4-(1,3-dimethyl-2,4,6-trioxo-1,3,5,5a-tetrahydrobenzo[1',2'-5,1]cyclopenta[3,4 -e]pyrimidino[4,5-b]pyridin-5-yl)phenyl 4-methylbenzenesulfonate
| Molecular Formula | C29H23N3O6S |
|---|---|
| Molecular Weight | 541.13 g/mol |
| LogP | 3.23892 |
| Topological Polar Surface Area | 116.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 541.13074 |
| Heavy Atoms | 39 |
| Complexity | 1935.1987 |
Chemical Identifiers
| CAS Number | 331944-63-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3C4C(=NC5=C3C(=O)N(C(=O)N5C)C)C6=CC=CC=C6C4=O |
Product Overview
ChemDiv1_023698 (CAS 331944-63-9), with molecular formula C29H23N3O6S and molecular weight 541.13 g/mol. IUPAC: [4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate.
Chemical Property Profile of ChemDiv1_023698
Property Insights of ChemDiv1_023698
The XLogP value of 3.23892 indicates that ChemDiv1_023698 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.8 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_023698. Following Lipinski's Rule of Five, ChemDiv1_023698 has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_023698?
The CAS number of ChemDiv1_023698 is 331944-63-9.
What is the molecular formula of ChemDiv1_023698?
The molecular formula of ChemDiv1_023698 is C29H23N3O6S.
What is the molecular weight of ChemDiv1_023698?
The molecular weight of ChemDiv1_023698 is 541.13 g/mol.
Where can I buy ChemDiv1_023698?
You can request a quote for ChemDiv1_023698 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_023698?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_023698 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.