Caffeine Monohydrate
TL;DR: Caffeine Monohydrate (CAS 5743-12-4) is a chemical compound with molecular formula C8H12N4O3 and molecular weight 212.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethylpurine-2,6-dione;hydrate
Also Known As: Caffeine monohydrate, caffeine hydrate, caffeine, Caffeine hydrous, 1,3,7-Trimethylxanthine
| Molecular Formula | C8H12N4O3 |
|---|---|
| Molecular Weight | 212.09 g/mol |
| LogP | -1.85 |
| Topological Polar Surface Area | 59.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 212.09094 |
| Heavy Atoms | 15 |
| Complexity | 293.0 |
Chemical Identifiers
| CAS Number | 5743-12-4 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O |
| InChIKey | LCHGOKZNRDAXEK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Caffeine Monohydrate (CAS 5743-12-4), with molecular formula C8H12N4O3 and molecular weight 212.09 g/mol. IUPAC: 1,3,7-trimethylpurine-2,6-dione;hydrate.
Chemical Property Profile of Caffeine Monohydrate
Property Insights of Caffeine Monohydrate
The XLogP value of -1.85 indicates that Caffeine Monohydrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 59.4 Ų, Caffeine Monohydrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Caffeine Monohydrate has 1 hydrogen bond donor(s) and 4 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 Caffeine Monohydrate?
The CAS number of Caffeine Monohydrate is 5743-12-4.
What is the molecular formula of Caffeine Monohydrate?
The molecular formula of Caffeine Monohydrate is C8H12N4O3.
What is the molecular weight of Caffeine Monohydrate?
The molecular weight of Caffeine Monohydrate is 212.09 g/mol.
Where can I buy Caffeine Monohydrate?
You can request a quote for Caffeine Monohydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caffeine Monohydrate?
Yes, KEHONG BIO provides custom synthesis services for Caffeine Monohydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.