J3.486.091B
TL;DR: J3.486.091B (CAS 73908-77-7) is a chemical compound with molecular formula C20H27N5O4 and molecular weight 401.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[3-[[2-hydroxy-2-(4-hydroxy-3-methylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
Also Known As: J3.486.091B, 7-(3-((2-Hydroxy-2-(6-hydroxy-m-tolyl)ethyl)amino)butyl)theophylline, 7-[3-[2-(4-Hydroxy-3-methylphenyl)-2-hydroxyethylamino]butyl]-1,3-dimethylxanthine, 7-(3-{[2-hydroxy-2-(4-hydroxy-3-methylphenyl)ethyl]amino}butyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methyl-phenyl)ethyl]amino]butyl]-1,3-dimethyl-purine-2,6-dione
| Molecular Formula | C20H27N5O4 |
|---|---|
| Molecular Weight | 401.21 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.2063 |
| Heavy Atoms | 29 |
| Complexity | 605.0 |
Chemical Identifiers
| CAS Number | 73908-77-7 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)C(CNC(C)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C)O)O |
| InChIKey | SWFOHJNKFKOTQK-UHFFFAOYSA-N |
Product Overview
J3.486.091B (CAS 73908-77-7), with molecular formula C20H27N5O4 and molecular weight 401.21 g/mol. IUPAC: 7-[3-[[2-hydroxy-2-(4-hydroxy-3-methylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of J3.486.091B
Property Insights of J3.486.091B
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for J3.486.091B. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for J3.486.091B. Following Lipinski's Rule of Five, J3.486.091B has 3 hydrogen bond donor(s) and 6 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 J3.486.091B?
The CAS number of J3.486.091B is 73908-77-7.
What is the molecular formula of J3.486.091B?
The molecular formula of J3.486.091B is C20H27N5O4.
What is the molecular weight of J3.486.091B?
The molecular weight of J3.486.091B is 401.21 g/mol.
Where can I buy J3.486.091B?
You can request a quote for J3.486.091B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for J3.486.091B?
Yes, KEHONG BIO provides custom synthesis services for J3.486.091B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.