Ailanthoidine
TL;DR: Ailanthoidine (CAS 86003-22-7) is a chemical compound with molecular formula C29H25N3O4 and molecular weight 479.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1S)-1-[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethyl]pyridine-4-carbonitrile
Also Known As: Ailanthoidine, 4-Pyridinecarbonitrile, 2-(1-(12,13-dihydro-1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)ethyl)-, (R*,S*)-, 2-[(1S)-1-[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethyl]pyridine-4-carbonitrile, (13R)-13-[(S)-1-(4-Cyano-2-pyridinyl)ethyl]-12-methyl-1,2-dimethoxy-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine, 2-((1S)-1-((13R)-1,2-dimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)ethyl)pyridine-4-carbonitrile
| Molecular Formula | C29H25N3O4 |
|---|---|
| Molecular Weight | 479.18 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 76.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 479.1845 |
| Heavy Atoms | 36 |
| Complexity | 833.0 |
Chemical Identifiers
| CAS Number | 86003-22-7 |
|---|---|
| SMILES | C[C@@H]([C@@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5)C6=NC=CC(=C6)C#N |
| InChIKey | OIRFYVWUJLJIKS-CHAGWJKLSA-N |
Product Overview
Ailanthoidine (CAS 86003-22-7), with molecular formula C29H25N3O4 and molecular weight 479.18 g/mol. IUPAC: 2-[(1S)-1-[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]ethyl]pyridine-4-carbonitrile.
Chemical Property Profile of Ailanthoidine
Property Insights of Ailanthoidine
The XLogP value of 5.3 indicates that Ailanthoidine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ailanthoidine. Following Lipinski's Rule of Five, Ailanthoidine has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ailanthoidine?
The CAS number of Ailanthoidine is 86003-22-7.
What is the molecular formula of Ailanthoidine?
The molecular formula of Ailanthoidine is C29H25N3O4.
What is the molecular weight of Ailanthoidine?
The molecular weight of Ailanthoidine is 479.18 g/mol.
Where can I buy Ailanthoidine?
You can request a quote for Ailanthoidine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ailanthoidine?
Yes, KEHONG BIO provides custom synthesis services for Ailanthoidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.