RefChem:1058454
TL;DR: RefChem:1058454 (CAS 76989-91-8) is a chemical compound with molecular formula C16H14N4O4 and molecular weight 326.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: (E)-8-(3,4-Methylenedioxystyryl)theophylline, 8-(3,4-(Methylenedioxy)styryl)theophylline, Theophylline, 8-(3,4-(methylenedioxy)styryl)-, Theophylline,4-(methylenedioxy)styryl]-, 8-[3,4-(Methylenebisoxy)styryl]theophyline
| Molecular Formula | C16H14N4O4 |
|---|---|
| Molecular Weight | 326.10 g/mol |
| LogP | 0.8594 |
| Topological Polar Surface Area | 91.14 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 326.1015 |
| Heavy Atoms | 24 |
| Complexity | 1103.6885 |
Chemical Identifiers
| CAS Number | 76989-91-8 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4 |
Product Overview
RefChem:1058454 (CAS 76989-91-8), with molecular formula C16H14N4O4 and molecular weight 326.10 g/mol. IUPAC: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione.
Chemical Property Profile of RefChem:1058454
Property Insights of RefChem:1058454
The XLogP value of 0.8594 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1058454. The TPSA of 91.14 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1058454. Following Lipinski's Rule of Five, RefChem:1058454 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:1058454?
The CAS number of RefChem:1058454 is 76989-91-8.
What is the molecular formula of RefChem:1058454?
The molecular formula of RefChem:1058454 is C16H14N4O4.
What is the molecular weight of RefChem:1058454?
The molecular weight of RefChem:1058454 is 326.10 g/mol.
Where can I buy RefChem:1058454?
You can request a quote for RefChem:1058454 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1058454?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1058454 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.