Simulansine
TL;DR: Simulansine (CAS 176520-66-4) is a chemical compound with molecular formula C20H25NO3 and molecular weight 327.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one
Also Known As: Simulansine, 2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one, 2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one, 2,6-Dimethyl-2-(3-hydroxy-4-methylpentyl)-2H-pyrano[3,2-c]quinolin-5(6H)-one, 2-(3-Hydroxy-4-methylpentyl)-2,6-dimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one
| Molecular Formula | C20H25NO3 |
|---|---|
| Molecular Weight | 327.18 g/mol |
| LogP | 3.4999 |
| Topological Polar Surface Area | 51.46 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 327.18344 |
| Heavy Atoms | 24 |
| Complexity | 849.8182 |
Chemical Identifiers
| CAS Number | 176520-66-4 |
|---|---|
| SMILES | CC(C)C(CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C)O |
Product Overview
Simulansine (CAS 176520-66-4), with molecular formula C20H25NO3 and molecular weight 327.18 g/mol. IUPAC: 2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one.
Chemical Property Profile of Simulansine
Property Insights of Simulansine
The XLogP value of 3.4999 indicates that Simulansine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.46 Ų, Simulansine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Simulansine has 1 hydrogen bond donor(s) and 3 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 Simulansine?
The CAS number of Simulansine is 176520-66-4.
What is the molecular formula of Simulansine?
The molecular formula of Simulansine is C20H25NO3.
What is the molecular weight of Simulansine?
The molecular weight of Simulansine is 327.18 g/mol.
Where can I buy Simulansine?
You can request a quote for Simulansine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simulansine?
Yes, KEHONG BIO provides custom synthesis services for Simulansine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.