1-(3'-Carboxypropyl)-3,7-dimethylxanthine
TL;DR: 1-(3'-Carboxypropyl)-3,7-dimethylxanthine (CAS 1246816-64-7) is a chemical compound with molecular formula C11H14N4O4 and molecular weight 266.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid
Also Known As: 1-(3-Carboxypropyl)-3,7-dimethylxanthine, CP Dmx II, 1-(3-Carboxypropyl)theobromine, 1-(3'-Carboxypropyl)-3,7-dimethylxanthine, Acid metabolite, Pentoxifylline
| Molecular Formula | C11H14N4O4 |
|---|---|
| Molecular Weight | 266.10 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 95.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 266.1015 |
| Heavy Atoms | 19 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 1246816-64-7 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(=O)O |
| InChIKey | WKASGTGXOGALBG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(3'-Carboxypropyl)-3,7-dimethylxanthine (CAS 1246816-64-7), with molecular formula C11H14N4O4 and molecular weight 266.10 g/mol. IUPAC: 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid.
Chemical Property Profile of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine
Property Insights of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine
The XLogP value of -0.2 indicates that 1-(3'-Carboxypropyl)-3,7-dimethylxanthine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 95.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(3'-Carboxypropyl)-3,7-dimethylxanthine. Following Lipinski's Rule of Five, 1-(3'-Carboxypropyl)-3,7-dimethylxanthine has 1 hydrogen bond donor(s) and 5 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 1-(3'-Carboxypropyl)-3,7-dimethylxanthine?
The CAS number of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine is 1246816-64-7.
What is the molecular formula of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine?
The molecular formula of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine is C11H14N4O4.
What is the molecular weight of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine?
The molecular weight of 1-(3'-Carboxypropyl)-3,7-dimethylxanthine is 266.10 g/mol.
Where can I buy 1-(3'-Carboxypropyl)-3,7-dimethylxanthine?
You can request a quote for 1-(3'-Carboxypropyl)-3,7-dimethylxanthine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3'-Carboxypropyl)-3,7-dimethylxanthine?
Yes, KEHONG BIO provides custom synthesis services for 1-(3'-Carboxypropyl)-3,7-dimethylxanthine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.