Trigonelline
TL;DR: Trigonelline (CAS 535-83-1) is a chemical compound with molecular formula C7H7NO2 and molecular weight 137.04768 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-methylpyridin-1-ium-3-carboxylate
Also Known As: Trigonelline, Trigenolline, Gynesine, Caffearine, Coffearine
Application Areas
Top 5 of 12 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.04768 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 44.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 137.04768 Da |
| Heavy Atoms | 10 |
| Complexity | 130.0 |
| Melting Point | Colorless prisms. MP: 218 °C (decomposes). Very soluble in water. Soluble in alcohol; nearly insoluble in ether, benzene, and chloroform /Trigonelline anhydrous/ |
| SMILES | C[N+]1=CC=CC(=C1)C(=O)[O-] |
| InChIKey | WWNNZCOKKKDOPX-UHFFFAOYSA-N |
Product Description
Applications: Trigonelline is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Trigonelline (CAS 535-83-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A pharmaceutical intermediate supplied by CoreyChem, Trigonelline (CAS 535-83-1) has the molecular formula C7H7NO2 and a molecular weight of 137.05 g/mol. It is also known as Trigonelline and Trigenolline.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Trigonelline
Property Insights of Trigonelline
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trigonelline. With a topological polar surface area (TPSA) of 44.0 Ų, Trigonelline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trigonelline has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Trigonelline?
The CAS number of Trigonelline is 535-83-1.
What is the molecular formula of Trigonelline?
The molecular formula of Trigonelline is C7H7NO2.
What is the molecular weight of Trigonelline?
The molecular weight of Trigonelline is 137.04768 g/mol.
What are the applications of Trigonelline?
Trigonelline is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Trigonelline (CAS 535-83-1) with custom...
Where can I buy Trigonelline?
You can request a quote for Trigonelline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Trigonelline?
Yes, CoreyChem provides custom synthesis services for Trigonelline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.