柠檬酸咖啡因
TL;DR: 柠檬酸咖啡因 (CAS 69-22-7) is a chemical compound with molecular formula C14H18N4O9 and molecular weight 386.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
柠檬酸咖啡因
2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione
Also Known As: Caffeine citrate, Cafcit, Caffeine, Citrated, peyona, Caffeina citrate
| Molecular Formula | C14H18N4O9 |
|---|---|
| Molecular Weight | 386.11 g/mol |
| LogP | -2.28 |
| Topological Polar Surface Area | 191.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 386.1074 |
| Heavy Atoms | 27 |
| Complexity | 520.0 |
Chemical Identifiers
| CAS Number | 69-22-7 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChIKey | RCQXSQPPHJPGOF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
柠檬酸咖啡因 (CAS 69-22-7), with molecular formula C14H18N4O9 and molecular weight 386.11 g/mol. IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of 柠檬酸咖啡因
Property Insights of 柠檬酸咖啡因
The XLogP value of -2.28 indicates that 柠檬酸咖啡因 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 191.0 Ų indicates high polarity, suggesting 柠檬酸咖啡因 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 柠檬酸咖啡因 has 4 hydrogen bond donor(s) and 10 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 柠檬酸咖啡因?
The CAS number of 柠檬酸咖啡因 is 69-22-7.
What is the molecular formula of 柠檬酸咖啡因?
The molecular formula of 柠檬酸咖啡因 is C14H18N4O9.
What is the molecular weight of 柠檬酸咖啡因?
The molecular weight of 柠檬酸咖啡因 is 386.11 g/mol.
Where can I buy 柠檬酸咖啡因?
You can request a quote for 柠檬酸咖啡因 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 柠檬酸咖啡因?
Yes, KEHONG BIO provides custom synthesis services for 柠檬酸咖啡因 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.