Simulansamide
TL;DR: Simulansamide (CAS 176713-29-4) is a chemical compound with molecular formula C22H23NO6 and molecular weight 397.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide
Also Known As: Simulansamide, Simlansamide, N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide, N-[2-(2-Hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxy-1-naphthalenyl]-N-methylformamide, N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylormamide
| Molecular Formula | C22H23NO6 |
|---|---|
| Molecular Weight | 397.15 g/mol |
| LogP | 3.8394 |
| Topological Polar Surface Area | 77.46 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 397.15253 |
| Heavy Atoms | 29 |
| Complexity | 1063.0873 |
Chemical Identifiers
| CAS Number | 176713-29-4 |
|---|---|
| SMILES | CN(C=O)C1=C(C=CC2=CC(=C(C=C21)OC)OC)C3=C(C(=C(C=C3)OC)OC)O |
Product Overview
Simulansamide (CAS 176713-29-4), with molecular formula C22H23NO6 and molecular weight 397.15 g/mol. IUPAC: N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide.
Chemical Property Profile of Simulansamide
Property Insights of Simulansamide
The XLogP value of 3.8394 indicates that Simulansamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Simulansamide. Following Lipinski's Rule of Five, Simulansamide has 1 hydrogen bond donor(s) and 6 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 Simulansamide?
The CAS number of Simulansamide is 176713-29-4.
What is the molecular formula of Simulansamide?
The molecular formula of Simulansamide is C22H23NO6.
What is the molecular weight of Simulansamide?
The molecular weight of Simulansamide is 397.15 g/mol.
Where can I buy Simulansamide?
You can request a quote for Simulansamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simulansamide?
Yes, KEHONG BIO provides custom synthesis services for Simulansamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.