Isotrigonelline
TL;DR: Isotrigonelline (CAS 824-77-1) 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.
1-methylpyridin-1-ium-4-carboxylate
Also Known As: Isotrigonelline, Methyl isonicotinate, starbld0027383, 1-methylpyridin-1-ium-4-carboxylate, N-METHYLISONICOTINATE
| 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 | 122.0 |
Chemical Identifiers
| CAS Number | 824-77-1 |
|---|---|
| SMILES | C[N+]1=CC=C(C=C1)C(=O)[O-] |
| InChIKey | QITIEADGFBVLCV-UHFFFAOYSA-N |
Product Overview
Isotrigonelline (CAS 824-77-1), with molecular formula C7H7NO2 and molecular weight 137.05 g/mol. IUPAC: 1-methylpyridin-1-ium-4-carboxylate.
Chemical Property Profile of Isotrigonelline
Property Insights of Isotrigonelline
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isotrigonelline. With a topological polar surface area (TPSA) of 44.0 Ų, Isotrigonelline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isotrigonelline 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 Isotrigonelline?
The CAS number of Isotrigonelline is 824-77-1.
What is the molecular formula of Isotrigonelline?
The molecular formula of Isotrigonelline is C7H7NO2.
What is the molecular weight of Isotrigonelline?
The molecular weight of Isotrigonelline is 137.05 g/mol.
Where can I buy Isotrigonelline?
You can request a quote for Isotrigonelline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isotrigonelline?
Yes, KEHONG BIO provides custom synthesis services for Isotrigonelline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.