Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
TL;DR: Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride (CAS 60452-14-4) is a chemical compound with molecular formula C20H28ClN5O3 and molecular weight 421.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
Also Known As: 7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline hydrochloride, Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride, BZL, 1H-Purine-2,6-dione, 7-[2-(diethylamino)ethyl]-3,7-dihydro-8-(hydroxyphenylmethyl)-1,3-dimethyl-, monohydrochloride, 7-(2-diethylaminoethyl)-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione hydrochloride
| Molecular Formula | C20H28ClN5O3 |
|---|---|
| Molecular Weight | 421.19 g/mol |
| LogP | 1.28 |
| Topological Polar Surface Area | 81.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 421.18808 |
| Heavy Atoms | 29 |
| Complexity | 564.0 |
Chemical Identifiers
| CAS Number | 60452-14-4 |
|---|---|
| SMILES | CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C.Cl |
| InChIKey | QPUCQMFFYMYWCS-UHFFFAOYSA-N |
Product Overview
Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride (CAS 60452-14-4), with molecular formula C20H28ClN5O3 and molecular weight 421.19 g/mol. IUPAC: 7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
Chemical Property Profile of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
Property Insights of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride
The XLogP value of 1.28 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride. The TPSA of 81.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride. Following Lipinski's Rule of Five, Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride has 2 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 Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride?
The CAS number of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride is 60452-14-4.
What is the molecular formula of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride?
The molecular formula of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride is C20H28ClN5O3.
What is the molecular weight of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride?
The molecular weight of Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride is 421.19 g/mol.
Where can I buy Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride?
You can request a quote for Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.