![11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile structure](/static/products/5544/554438-67-4.webp)
11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
TL;DR: 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile (CAS 554438-67-4) is a chemical compound with molecular formula C13H8ClN3O and molecular weight 257.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(chloromethyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
Also Known As: 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile, 3-Chloromethyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile, 3-(chloromethyl)-1-hydroxypyrido[1,2-a]benzimidazole-4-carbonitrile, 3-(chloromethyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
| Molecular Formula | C13H8ClN3O |
|---|---|
| Molecular Weight | 257.04 g/mol |
| LogP | 2.39128 |
| Topological Polar Surface Area | 61.06 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 257.03558 |
| Heavy Atoms | 18 |
| Complexity | 854.15594 |
Chemical Identifiers
| CAS Number | 554438-67-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)NC3=C(C(=CC(=O)N23)CCl)C#N |
Product Overview
11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile (CAS 554438-67-4), with molecular formula C13H8ClN3O and molecular weight 257.04 g/mol. IUPAC: 3-(chloromethyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
Chemical Property Profile of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
Property Insights of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
The XLogP value of 2.39128 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile. The TPSA of 61.06 Ų falls within the moderate polarity range, balancing permeability and solubility for 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile. Following Lipinski's Rule of Five, 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile has 1 hydrogen bond donor(s) and 2 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 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile?
The CAS number of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile is 554438-67-4.
What is the molecular formula of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile?
The molecular formula of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile is C13H8ClN3O.
What is the molecular weight of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile?
The molecular weight of 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile is 257.04 g/mol.
Where can I buy 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile?
You can request a quote for 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 11-(Chloromethyl)-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.