异咖啡因
TL;DR: 异咖啡因 (CAS 519-32-4) is a chemical compound with molecular formula C8H10N4O2 and molecular weight 194.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异咖啡因
1,3,9-trimethylpurine-2,6-dione
Also Known As: Isocaffeine, 1,3,9-Trimethylxanthine, Isocoffein, isocaffeine(8ci), Iso-caffeine
| Molecular Formula | C8H10N4O2 |
|---|---|
| Molecular Weight | 194.08 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 194.08037 |
| Heavy Atoms | 14 |
| Complexity | 293.0 |
Chemical Identifiers
| CAS Number | 519-32-4 |
|---|---|
| SMILES | CN1C=NC2=C1N(C(=O)N(C2=O)C)C |
| InChIKey | LPHGQDQBBGAPDZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异咖啡因 (CAS 519-32-4), with molecular formula C8H10N4O2 and molecular weight 194.08 g/mol. IUPAC: 1,3,9-trimethylpurine-2,6-dione.
Chemical Property Profile of 异咖啡因
Property Insights of 异咖啡因
The XLogP value of -0.1 indicates that 异咖啡因 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 58.4 Ų, 异咖啡因 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异咖啡因 has 0 hydrogen bond donor(s) and 3 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 异咖啡因?
The CAS number of 异咖啡因 is 519-32-4.
What is the molecular formula of 异咖啡因?
The molecular formula of 异咖啡因 is C8H10N4O2.
What is the molecular weight of 异咖啡因?
The molecular weight of 异咖啡因 is 194.08 g/mol.
Where can I buy 异咖啡因?
You can request a quote for 异咖啡因 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异咖啡因?
Yes, KEHONG BIO provides custom synthesis services for 异咖啡因 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.