Theobromine, 8-diethylaminomethyl-, hydrochloride
TL;DR: Theobromine, 8-diethylaminomethyl-, hydrochloride (CAS 15996-31-3) is a chemical compound with molecular formula C12H20ClN5O2 and molecular weight 301.13055 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-(diethylaminomethyl)-3,7-dimethylpurine-2,6-dione;hydrochloride
Also Known As: 8-Diethylaminomethyltheobromine, Theobromine, 8-diethylaminomethyl-, hydrochloride, 8-Diethylaminomethyl-3,7-dimethylxanthine, hydrochloride, Theobromine, 8-[(diethylamino)methyl]-, hydrochloride, 8-(diethylaminomethyl)-3,7-dimethylpurine-2,6-dione hydrochloride
Technical Specifications
| Molecular Formula | C12H20ClN5O2 |
| Molecular Weight | 301.13055 g/mol |
| XLogP | 0.2239 |
| Topological Polar Surface Area (TPSA) | 70.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 301.13055 Da |
| Heavy Atoms | 20 |
| Complexity | 371.0 |
| SMILES | CCN(CC)CC1=NC2=C(N1C)C(=O)NC(=O)N2C.Cl |
| InChIKey | OQCQKDMIUDKSSM-UHFFFAOYSA-N |
Chemical Property Profile of Theobromine, 8-diethylaminomethyl-, hydrochloride
Property Insights of Theobromine, 8-diethylaminomethyl-, hydrochloride
The XLogP value of 0.2239 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theobromine, 8-diethylaminomethyl-, hydrochloride. The TPSA of 70.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Theobromine, 8-diethylaminomethyl-, hydrochloride. Following Lipinski's Rule of Five, Theobromine, 8-diethylaminomethyl-, hydrochloride has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Theobromine, 8-diethylaminomethyl-, hydrochloride?
The CAS number of Theobromine, 8-diethylaminomethyl-, hydrochloride is 15996-31-3.
What is the molecular formula of Theobromine, 8-diethylaminomethyl-, hydrochloride?
The molecular formula of Theobromine, 8-diethylaminomethyl-, hydrochloride is C12H20ClN5O2.
What is the molecular weight of Theobromine, 8-diethylaminomethyl-, hydrochloride?
The molecular weight of Theobromine, 8-diethylaminomethyl-, hydrochloride is 301.13055 g/mol.
Where can I buy Theobromine, 8-diethylaminomethyl-, hydrochloride?
You can request a quote for Theobromine, 8-diethylaminomethyl-, hydrochloride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theobromine, 8-diethylaminomethyl-, hydrochloride?
Yes, CoreyChem provides custom synthesis services for Theobromine, 8-diethylaminomethyl-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.