葫芦巴碱
TL;DR: 葫芦巴碱 (CAS 535-83-1) is a chemical compound with molecular formula C7H7NO2 and molecular weight 137.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
葫芦巴碱
1-methylpyridin-1-ium-3-carboxylate
Also Known As: Trigonelline, Trigenolline, Gynesine, Caffearine, Coffearine
| Molecular Formula | C7H7NO2 |
|---|---|
| Molecular Weight | 137.05 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 44.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 137.04768 |
| 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/ |
Chemical Identifiers
| CAS Number | 535-83-1 |
|---|---|
| SMILES | C[N+]1=CC=CC(=C1)C(=O)[O-] |
| InChIKey | WWNNZCOKKKDOPX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
葫芦巴碱 (CAS 535-83-1), with molecular formula C7H7NO2 and molecular weight 137.05 g/mol. IUPAC: 1-methylpyridin-1-ium-3-carboxylate.
Chemical Property Profile of 葫芦巴碱
Property Insights of 葫芦巴碱
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 葫芦巴碱. With a topological polar surface area (TPSA) of 44.0 Ų, 葫芦巴碱 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 葫芦巴碱 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
Frequently Asked Questions
What is the CAS number of 葫芦巴碱?
The CAS number of 葫芦巴碱 is 535-83-1.
What is the molecular formula of 葫芦巴碱?
The molecular formula of 葫芦巴碱 is C7H7NO2.
What is the molecular weight of 葫芦巴碱?
The molecular weight of 葫芦巴碱 is 137.05 g/mol.
Where can I buy 葫芦巴碱?
You can request a quote for 葫芦巴碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 葫芦巴碱?
Yes, KEHONG BIO provides custom synthesis services for 葫芦巴碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.