8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
TL;DR: 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione (CAS 64398-14-7) is a chemical compound with molecular formula C8H9ClN4O2 and molecular weight 228.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(chloromethyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-Chlormethyl-theophyllin, NCIOpen2_002648, 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione, 8-(chloromethyl)-1,3-dimethyl-7H-purine-2,6-dione, 8-(chloromethyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
| Molecular Formula | C8H9ClN4O2 |
|---|---|
| Molecular Weight | 228.04 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 228.0414 |
| Heavy Atoms | 15 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 64398-14-7 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCl |
| InChIKey | HJSGELSOSFEWNH-UHFFFAOYSA-N |
Product Overview
8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione (CAS 64398-14-7), with molecular formula C8H9ClN4O2 and molecular weight 228.04 g/mol. IUPAC: 8-(chloromethyl)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Property Insights of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione. Following Lipinski's Rule of Five, 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione has 1 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 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione?
The CAS number of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione is 64398-14-7.
What is the molecular formula of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione?
The molecular formula of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione is C8H9ClN4O2.
What is the molecular weight of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione?
The molecular weight of 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione is 228.04 g/mol.
Where can I buy 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione?
You can request a quote for 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 8-(chloromethyl)-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.