Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)
TL;DR: Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) (CAS 63906-66-1) is a chemical compound with molecular formula C8H10ClN5O6 and molecular weight 307.03195 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid
Also Known As: 8-Chloro-7-hydroxycaffeine nitrate, Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester), 8-CHLORO-7-HYDROXYMETHYLTHEOPHYLLINE NITRATE, Xanthine, 8-chloro-1,3-dimethyl-7-hydroxymethyl-, nitrate (ester), Nitric acid, ester with 8-chloro-1,3-dimethyl-7-hydroxymethylxanthine
Technical Specifications
| Molecular Formula | C8H10ClN5O6 |
| Molecular Weight | 307.03195 g/mol |
| XLogP | -1.31 |
| Topological Polar Surface Area (TPSA) | 145.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 307.03195 Da |
| Heavy Atoms | 20 |
| Complexity | 364.0 |
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CO.[N+](=O)(O)[O-] |
| InChIKey | AKWIIELWJKTVGQ-UHFFFAOYSA-N |
Chemical Property Profile of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)
Property Insights of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)
The XLogP value of -1.31 indicates that Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) 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, 8-chloro-7-hydroxymethyl-, nitrate (ester) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) 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, 8-chloro-7-hydroxymethyl-, nitrate (ester)?
The CAS number of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) is 63906-66-1.
What is the molecular formula of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)?
The molecular formula of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) is C8H10ClN5O6.
What is the molecular weight of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)?
The molecular weight of Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) is 307.03195 g/mol.
Where can I buy Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)?
You can request a quote for Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester)?
Yes, CoreyChem provides custom synthesis services for Theophylline, 8-chloro-7-hydroxymethyl-, nitrate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.