![3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate structure](/static/products/861/861116-61-2.png)
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate
TL;DR: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate (CAS 861116-61-2) is a chemical compound with molecular formula C25H22N4O4 and molecular weight 442.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
Also Known As: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate, 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-ethyl-3H-benzo[4,5]imidazo[1,2-c]pyrrolo[3,2-e]pyrimidin-1-yl propionate
| Molecular Formula | C25H22N4O4 |
|---|---|
| Molecular Weight | 442.16 g/mol |
| LogP | 4.4754 |
| Topological Polar Surface Area | 79.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 442.1641 |
| Heavy Atoms | 33 |
| Complexity | 1549.1932 |
Chemical Identifiers
| CAS Number | 861116-61-2 |
|---|---|
| SMILES | CCC1=NC2=C(C(=CN2C3=CC4=C(C=C3)OCCO4)OC(=O)CC)C5=NC6=CC=CC=C6N15 |
Product Overview
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate (CAS 861116-61-2), with molecular formula C25H22N4O4 and molecular weight 442.16 g/mol. IUPAC: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-ethyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate.
Chemical Property Profile of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate
Property Insights of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate
The XLogP value of 4.4754 indicates that 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.88 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate. Following Lipinski's Rule of Five, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate has 0 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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate?
The CAS number of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate is 861116-61-2.
What is the molecular formula of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate?
The molecular formula of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate is C25H22N4O4.
What is the molecular weight of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate?
The molecular weight of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate is 442.16 g/mol.
Where can I buy 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate?
You can request a quote for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.