RefChem:372545
TL;DR: RefChem:372545 (CAS 19972-09-9) is a chemical compound with molecular formula C21H26N6O4 and molecular weight 426.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,8-dione
Also Known As: 5-26-14-00057 (Beilstein Handbook Reference), Theophylline, 7-(3-(4-benzoyl-1-piperazinyl)-2-hydroxypropyl)-, 1-Piperazineethanol, 4-benzoyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-, 7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethyl-1h-purine-2,8(3h,7h)-dione, Piperazine, 1-benzoyl-4-(2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)propyl)-
| Molecular Formula | C21H26N6O4 |
|---|---|
| Molecular Weight | 426.20 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 426.20154 |
| Heavy Atoms | 31 |
| Complexity | 798.0 |
Chemical Identifiers
| CAS Number | 19972-09-9 |
|---|---|
| SMILES | CN1C=C2C(=NC(=O)N2CC(CN3CCN(CC3)C(=O)C4=CC=CC=C4)O)N(C1=O)C |
| InChIKey | JXNLHAKBDXTKDS-UHFFFAOYSA-N |
Product Overview
RefChem:372545 (CAS 19972-09-9), with molecular formula C21H26N6O4 and molecular weight 426.20 g/mol. IUPAC: 7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,8-dione.
Chemical Property Profile of RefChem:372545
Property Insights of RefChem:372545
The XLogP value of -0.5 indicates that RefChem:372545 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:372545. Following Lipinski's Rule of Five, RefChem:372545 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 RefChem:372545?
The CAS number of RefChem:372545 is 19972-09-9.
What is the molecular formula of RefChem:372545?
The molecular formula of RefChem:372545 is C21H26N6O4.
What is the molecular weight of RefChem:372545?
The molecular weight of RefChem:372545 is 426.20 g/mol.
Where can I buy RefChem:372545?
You can request a quote for RefChem:372545 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:372545?
Yes, KEHONG BIO provides custom synthesis services for RefChem:372545 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.