9-(4-Chloro-2-butyn)-adenine
TL;DR: 9-(4-Chloro-2-butyn)-adenine (CAS 114987-15-4) is a chemical compound with molecular formula C9H8ClN5 and molecular weight 221.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(4-chlorobut-2-ynyl)purin-6-amine
Also Known As: ClCH2C#C-CH2-adenine, 9-(4-Chloro-2-butyn)-adenine, N9-(4-Chloro-2-butyn-1-yl)adenine, 9-(4-chlorobut-2-ynyl)purin-6-amine, 9-(4-Chlorobut-2-yn-1-yl)-9H-purin-6-amine
| Molecular Formula | C9H8ClN5 |
|---|---|
| Molecular Weight | 221.05 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 221.04683 |
| Heavy Atoms | 15 |
| Complexity | 283.0 |
Chemical Identifiers
| CAS Number | 114987-15-4 |
|---|---|
| SMILES | C1=NC(=C2C(=N1)N(C=N2)CC#CCCl)N |
| InChIKey | PKLFUPKHOXIGRC-UHFFFAOYSA-N |
Product Overview
9-(4-Chloro-2-butyn)-adenine (CAS 114987-15-4), with molecular formula C9H8ClN5 and molecular weight 221.05 g/mol. IUPAC: 9-(4-chlorobut-2-ynyl)purin-6-amine.
Chemical Property Profile of 9-(4-Chloro-2-butyn)-adenine
Property Insights of 9-(4-Chloro-2-butyn)-adenine
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 9-(4-Chloro-2-butyn)-adenine. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 9-(4-Chloro-2-butyn)-adenine. Following Lipinski's Rule of Five, 9-(4-Chloro-2-butyn)-adenine has 1 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 9-(4-Chloro-2-butyn)-adenine?
The CAS number of 9-(4-Chloro-2-butyn)-adenine is 114987-15-4.
What is the molecular formula of 9-(4-Chloro-2-butyn)-adenine?
The molecular formula of 9-(4-Chloro-2-butyn)-adenine is C9H8ClN5.
What is the molecular weight of 9-(4-Chloro-2-butyn)-adenine?
The molecular weight of 9-(4-Chloro-2-butyn)-adenine is 221.05 g/mol.
Where can I buy 9-(4-Chloro-2-butyn)-adenine?
You can request a quote for 9-(4-Chloro-2-butyn)-adenine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-(4-Chloro-2-butyn)-adenine?
Yes, KEHONG BIO provides custom synthesis services for 9-(4-Chloro-2-butyn)-adenine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.