Dihydroxypropyltheobromine
TL;DR: Dihydroxypropyltheobromine (CAS 13460-96-3) is a chemical compound with molecular formula C10H14N4O4 and molecular weight 254.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione
Also Known As: Theocardin, Theocardine, Isobromin, Dihydroxypropyltheobromine, 1-Dihydroxypropyltheobromine
| Molecular Formula | C10H14N4O4 |
|---|---|
| Molecular Weight | 254.10 g/mol |
| LogP | -1.4 |
| Topological Polar Surface Area | 98.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 254.1015 |
| Heavy Atoms | 18 |
| Complexity | 364.0 |
Chemical Identifiers
| CAS Number | 13460-96-3 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(CO)O |
| InChIKey | RRBSZTYIWIHPST-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dihydroxypropyltheobromine (CAS 13460-96-3), with molecular formula C10H14N4O4 and molecular weight 254.10 g/mol. IUPAC: 1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione.
Chemical Property Profile of Dihydroxypropyltheobromine
Property Insights of Dihydroxypropyltheobromine
The XLogP value of -1.4 indicates that Dihydroxypropyltheobromine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 98.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Dihydroxypropyltheobromine. Following Lipinski's Rule of Five, Dihydroxypropyltheobromine has 2 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 Dihydroxypropyltheobromine?
The CAS number of Dihydroxypropyltheobromine is 13460-96-3.
What is the molecular formula of Dihydroxypropyltheobromine?
The molecular formula of Dihydroxypropyltheobromine is C10H14N4O4.
What is the molecular weight of Dihydroxypropyltheobromine?
The molecular weight of Dihydroxypropyltheobromine is 254.10 g/mol.
Where can I buy Dihydroxypropyltheobromine?
You can request a quote for Dihydroxypropyltheobromine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroxypropyltheobromine?
Yes, KEHONG BIO provides custom synthesis services for Dihydroxypropyltheobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.