![3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile structure](/static/products/305/305865-14-9.png)
3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
TL;DR: 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile (CAS 305865-14-9) is a chemical compound with molecular formula C19H17ClN4O and molecular weight 352.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
Also Known As: 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
| Molecular Formula | C19H17ClN4O |
|---|---|
| Molecular Weight | 352.11 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 61.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 352.1091 |
| Heavy Atoms | 25 |
| Complexity | 599.0 |
Chemical Identifiers
| CAS Number | 305865-14-9 |
|---|---|
| SMILES | C1CCC2=C(C3=C(N2CC1)C(=O)N(C=N3)CC4=CC=CC=C4Cl)C#N |
| InChIKey | BLKOYZFXPHZLKO-UHFFFAOYSA-N |
Product Overview
3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile (CAS 305865-14-9), with molecular formula C19H17ClN4O and molecular weight 352.11 g/mol. IUPAC: 4-[(2-chlorophenyl)methyl]-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
Chemical Property Profile of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
Property Insights of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile. The TPSA of 61.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile. Following Lipinski's Rule of Five, 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile has 0 hydrogen bond donor(s) and 3 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-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile?
The CAS number of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile is 305865-14-9.
What is the molecular formula of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile?
The molecular formula of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile is C19H17ClN4O.
What is the molecular weight of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile?
The molecular weight of 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile is 352.11 g/mol.
Where can I buy 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile?
You can request a quote for 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.