3,4,5-Trimethoxybenzylisocyanide
TL;DR: 3,4,5-Trimethoxybenzylisocyanide (CAS 165459-74-5) is a chemical compound with molecular formula C11H13NO3 and molecular weight 207.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(isocyanomethyl)-1,2,3-trimethoxybenzene
Also Known As: 3,4,5-Trimethoxybenzylisocyanide, mestranol, 5-(isocyanomethyl)-1,2,3-trimethoxybenzene, TOS-BB-0798, 3,4,5-trimethoxybenzyl isocyanide
| Molecular Formula | C11H13NO3 |
|---|---|
| Molecular Weight | 207.09 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 32.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 207.08954 |
| Heavy Atoms | 15 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 165459-74-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C[N+]#[C-] |
| InChIKey | POGKDRXRTUOFAJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trimethoxybenzylisocyanide (CAS 165459-74-5), with molecular formula C11H13NO3 and molecular weight 207.09 g/mol. IUPAC: 5-(isocyanomethyl)-1,2,3-trimethoxybenzene.
Chemical Property Profile of 3,4,5-Trimethoxybenzylisocyanide
Property Insights of 3,4,5-Trimethoxybenzylisocyanide
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5-Trimethoxybenzylisocyanide. With a topological polar surface area (TPSA) of 32.1 Ų, 3,4,5-Trimethoxybenzylisocyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4,5-Trimethoxybenzylisocyanide has 0 hydrogen bond donor(s) and 4 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 3,4,5-Trimethoxybenzylisocyanide?
The CAS number of 3,4,5-Trimethoxybenzylisocyanide is 165459-74-5.
What is the molecular formula of 3,4,5-Trimethoxybenzylisocyanide?
The molecular formula of 3,4,5-Trimethoxybenzylisocyanide is C11H13NO3.
What is the molecular weight of 3,4,5-Trimethoxybenzylisocyanide?
The molecular weight of 3,4,5-Trimethoxybenzylisocyanide is 207.09 g/mol.
Where can I buy 3,4,5-Trimethoxybenzylisocyanide?
You can request a quote for 3,4,5-Trimethoxybenzylisocyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-Trimethoxybenzylisocyanide?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethoxybenzylisocyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.