ChemDiv1_008837
TL;DR: ChemDiv1_008837 (CAS 374082-85-6) is a chemical compound with molecular formula C29H30N4O3S and molecular weight 514.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(12-benzyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl)sulfanylacetate
Also Known As: ChemDiv1_008837, AJ-292/40857510, ethyl [(4-benzyl-5-oxo-4,5,6,7-tetrahydrospiro{benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexane}-1-yl)sulfanyl]acetate, ethyl [(4-benzyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)sulfanyl]acetate, ethyl [(4-benzyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetate
| Molecular Formula | C29H30N4O3S |
|---|---|
| Molecular Weight | 514.20 g/mol |
| LogP | 5.0195 |
| Topological Polar Surface Area | 78.49 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 514.20386 |
| Heavy Atoms | 37 |
| Complexity | 1519.6892 |
Chemical Identifiers
| CAS Number | 374082-85-6 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C2N1C3=C(C(=O)N2CC4=CC=CC=C4)C5(CCCCC5)CC6=CC=CC=C63 |
Product Overview
ChemDiv1_008837 (CAS 374082-85-6), with molecular formula C29H30N4O3S and molecular weight 514.20 g/mol. IUPAC: ethyl 2-(12-benzyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl)sulfanylacetate.
Chemical Property Profile of ChemDiv1_008837
Property Insights of ChemDiv1_008837
The XLogP value of 5.0195 indicates that ChemDiv1_008837 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.49 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_008837. Following Lipinski's Rule of Five, ChemDiv1_008837 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_008837?
The CAS number of ChemDiv1_008837 is 374082-85-6.
What is the molecular formula of ChemDiv1_008837?
The molecular formula of ChemDiv1_008837 is C29H30N4O3S.
What is the molecular weight of ChemDiv1_008837?
The molecular weight of ChemDiv1_008837 is 514.20 g/mol.
Where can I buy ChemDiv1_008837?
You can request a quote for ChemDiv1_008837 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_008837?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_008837 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.