theophylline, 7-hydroxymethyl-, nitrate, (salt)
TL;DR: theophylline, 7-hydroxymethyl-, nitrate, (salt) (CAS 63906-68-3) is a chemical compound with molecular formula C8H11N5O6 and molecular weight 273.07092 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid
Also Known As: 7-Hydroxycaffeine nitrate, Theophylline, 7-hydroxymethyl-, nitrate, (salt), 7-HYDROXYMETHYLTHEOPHYLLINE NITRATE, Xanthine, 1,3-dimethyl-7-hydroxymethyl-, nitrate (salt), 7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione; nitric acid
Technical Specifications
| Molecular Formula | C8H11N5O6 |
| Molecular Weight | 273.07092 g/mol |
| XLogP | -1.96 |
| Topological Polar Surface Area (TPSA) | 145.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 273.07092 Da |
| Heavy Atoms | 19 |
| Complexity | 333.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CO.[N+](=O)(O)[O-] |
| InChIKey | ZMANXGDEWNPXFF-UHFFFAOYSA-N |
Chemical Property Profile of theophylline, 7-hydroxymethyl-, nitrate, (salt)
Property Insights of theophylline, 7-hydroxymethyl-, nitrate, (salt)
The XLogP value of -1.96 indicates that theophylline, 7-hydroxymethyl-, nitrate, (salt) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 145.0 Ų indicates high polarity, suggesting theophylline, 7-hydroxymethyl-, nitrate, (salt) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, theophylline, 7-hydroxymethyl-, nitrate, (salt) has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of theophylline, 7-hydroxymethyl-, nitrate, (salt)?
The CAS number of theophylline, 7-hydroxymethyl-, nitrate, (salt) is 63906-68-3.
What is the molecular formula of theophylline, 7-hydroxymethyl-, nitrate, (salt)?
The molecular formula of theophylline, 7-hydroxymethyl-, nitrate, (salt) is C8H11N5O6.
What is the molecular weight of theophylline, 7-hydroxymethyl-, nitrate, (salt)?
The molecular weight of theophylline, 7-hydroxymethyl-, nitrate, (salt) is 273.07092 g/mol.
Where can I buy theophylline, 7-hydroxymethyl-, nitrate, (salt)?
You can request a quote for theophylline, 7-hydroxymethyl-, nitrate, (salt) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for theophylline, 7-hydroxymethyl-, nitrate, (salt)?
Yes, CoreyChem provides custom synthesis services for theophylline, 7-hydroxymethyl-, nitrate, (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.