3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
TL;DR: 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione (CAS 57000-13-2) is a chemical compound with molecular formula C14H15N5O2 and molecular weight 285.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: 8-benzylaminotheophylline, 8-(Benzylamino)theophylline, Theophylline, 8-benzylamino-, ChemDiv2_000695, 8-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione
| Molecular Formula | C14H15N5O2 |
|---|---|
| Molecular Weight | 285.12 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 81.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 285.1226 |
| Heavy Atoms | 21 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 57000-13-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCC3=CC=CC=C3 |
| InChIKey | FEUMMCAKDXMNOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione (CAS 57000-13-2), with molecular formula C14H15N5O2 and molecular weight 285.12 g/mol. IUPAC: 8-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
Property Insights of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione. The TPSA of 81.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione. Following Lipinski's Rule of Five, 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione has 2 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 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione?
The CAS number of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione is 57000-13-2.
What is the molecular formula of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione?
The molecular formula of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione is C14H15N5O2.
What is the molecular weight of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione?
The molecular weight of 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione is 285.12 g/mol.
Where can I buy 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione?
You can request a quote for 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-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 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione?
Yes, KEHONG BIO provides custom synthesis services for 3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.