![3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate structure](/static/products/850/850751-13-2.png)
3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate
TL;DR: 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate (CAS 850751-13-2) is a chemical compound with molecular formula C22H16N4O4 and molecular weight 400.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-(1,3-benzodioxol-5-yl)-8-methyl-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] acetate
Also Known As: 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate, AO-022/43387541, 3-(benzo[d][1,3]dioxol-5-yl)-5-methyl-3H-benzo[4,5]imidazo[1,2-c]pyrrolo[3,2-e]pyrimidin-1-yl acetate, [5-(1,3-benzodioxol-5-yl)-8-methyl-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] acetate
| Molecular Formula | C22H16N4O4 |
|---|---|
| Molecular Weight | 400.12 g/mol |
| LogP | 3.78882 |
| Topological Polar Surface Area | 79.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 400.11716 |
| Heavy Atoms | 30 |
| Complexity | 1498.1669 |
Chemical Identifiers
| CAS Number | 850751-13-2 |
|---|---|
| SMILES | CC1=NC2=C(C(=CN2C3=CC4=C(C=C3)OCO4)OC(=O)C)C5=NC6=CC=CC=C6N15 |
Product Overview
3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate (CAS 850751-13-2), with molecular formula C22H16N4O4 and molecular weight 400.12 g/mol. IUPAC: [5-(1,3-benzodioxol-5-yl)-8-methyl-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] acetate.
Chemical Property Profile of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate
Property Insights of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate
The XLogP value of 3.78882 indicates that 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate 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-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate. Following Lipinski's Rule of Five, 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate 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-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate?
The CAS number of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate is 850751-13-2.
What is the molecular formula of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate?
The molecular formula of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate is C22H16N4O4.
What is the molecular weight of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate?
The molecular weight of 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate is 400.12 g/mol.
Where can I buy 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate?
You can request a quote for 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.