![chloro(phenyl)[?]carbonitrile structure](/static/products/840/84013-94-5.png)
chloro(phenyl)[?]carbonitrile
TL;DR: chloro(phenyl)[?]carbonitrile (CAS 84013-94-5) is a chemical compound with molecular formula C14H13ClN4 and molecular weight 272.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
Also Known As: chloro(phenyl)[?]carbonitrile, 5-Chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-1,2,3-benzotriazole-5-carbonitrile, 5-chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-ben, 5-chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanobenzotriazole-5-carbonitrile
| Molecular Formula | C14H13ClN4 |
|---|---|
| Molecular Weight | 272.08 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 51.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 272.0829 |
| Heavy Atoms | 19 |
| Complexity | 463.0 |
Chemical Identifiers
| CAS Number | 84013-94-5 |
|---|---|
| SMILES | C1C2CC(C1C3C2N(N=N3)C4=CC=CC=C4)(C#N)Cl |
| InChIKey | DWICUJLNMFJEDO-UHFFFAOYSA-N |
Product Overview
chloro(phenyl)[?]carbonitrile (CAS 84013-94-5), with molecular formula C14H13ClN4 and molecular weight 272.08 g/mol. IUPAC: 8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile.
Chemical Property Profile of chloro(phenyl)[?]carbonitrile
Property Insights of chloro(phenyl)[?]carbonitrile
The XLogP value of 3.3 indicates that chloro(phenyl)[?]carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.8 Ų, chloro(phenyl)[?]carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, chloro(phenyl)[?]carbonitrile has 0 hydrogen bond donor(s) and 4 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 chloro(phenyl)[?]carbonitrile?
The CAS number of chloro(phenyl)[?]carbonitrile is 84013-94-5.
What is the molecular formula of chloro(phenyl)[?]carbonitrile?
The molecular formula of chloro(phenyl)[?]carbonitrile is C14H13ClN4.
What is the molecular weight of chloro(phenyl)[?]carbonitrile?
The molecular weight of chloro(phenyl)[?]carbonitrile is 272.08 g/mol.
Where can I buy chloro(phenyl)[?]carbonitrile?
You can request a quote for chloro(phenyl)[?]carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for chloro(phenyl)[?]carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for chloro(phenyl)[?]carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.