ACALYPHIN
TL;DR: ACALYPHIN (CAS 81861-72-5) is a chemical compound with molecular formula C14H20N2O9 and molecular weight 360.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
Also Known As: ACALYPHIN, 3-Pyridinecarbonitrile, 3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-, 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
| Molecular Formula | C14H20N2O9 |
|---|---|
| Molecular Weight | 360.12 g/mol |
| LogP | -2.9 |
| Topological Polar Surface Area | 173.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 360.11688 |
| Heavy Atoms | 25 |
| Complexity | 602.0 |
Chemical Identifiers
| CAS Number | 81861-72-5 |
|---|---|
| SMILES | CN1C(C(C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChIKey | QZRKNNXRNBTODR-LDHCLACESA-N |
Product Overview
ACALYPHIN (CAS 81861-72-5), with molecular formula C14H20N2O9 and molecular weight 360.12 g/mol. IUPAC: 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile.
Chemical Property Profile of ACALYPHIN
Property Insights of ACALYPHIN
The XLogP value of -2.9 indicates that ACALYPHIN is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 173.0 Ų indicates high polarity, suggesting ACALYPHIN may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ACALYPHIN has 5 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 ACALYPHIN?
The CAS number of ACALYPHIN is 81861-72-5.
What is the molecular formula of ACALYPHIN?
The molecular formula of ACALYPHIN is C14H20N2O9.
What is the molecular weight of ACALYPHIN?
The molecular weight of ACALYPHIN is 360.12 g/mol.
Where can I buy ACALYPHIN?
You can request a quote for ACALYPHIN directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ACALYPHIN?
Yes, KEHONG BIO provides custom synthesis services for ACALYPHIN and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.