3-Methylfentanyl isothiocyanate
TL;DR: 3-Methylfentanyl isothiocyanate (CAS 101472-20-2) is a chemical compound with molecular formula C24H29N3OS and molecular weight 407.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
Also Known As: Me-Fit, Super-FIT, (+)-trans-Superfit, 3-Methylfentanyl isothiocyanate, SUPERFIT
| Molecular Formula | C24H29N3OS |
|---|---|
| Molecular Weight | 407.20 g/mol |
| LogP | 5.9 |
| Topological Polar Surface Area | 68.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 407.20312 |
| Heavy Atoms | 29 |
| Complexity | 562.0 |
Chemical Identifiers
| CAS Number | 101472-20-2 |
|---|---|
| SMILES | CCC(=O)N([C@@H]1CCN(C[C@@H]1C)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3 |
| InChIKey | ZQESQBVNDBLWAM-WMZHIEFXSA-N |
Product Overview
3-Methylfentanyl isothiocyanate (CAS 101472-20-2), with molecular formula C24H29N3OS and molecular weight 407.20 g/mol. IUPAC: N-[(3S,4R)-1-[2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide.
Chemical Property Profile of 3-Methylfentanyl isothiocyanate
Property Insights of 3-Methylfentanyl isothiocyanate
The XLogP value of 5.9 indicates that 3-Methylfentanyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methylfentanyl isothiocyanate. Following Lipinski's Rule of Five, 3-Methylfentanyl isothiocyanate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Methylfentanyl isothiocyanate?
The CAS number of 3-Methylfentanyl isothiocyanate is 101472-20-2.
What is the molecular formula of 3-Methylfentanyl isothiocyanate?
The molecular formula of 3-Methylfentanyl isothiocyanate is C24H29N3OS.
What is the molecular weight of 3-Methylfentanyl isothiocyanate?
The molecular weight of 3-Methylfentanyl isothiocyanate is 407.20 g/mol.
Where can I buy 3-Methylfentanyl isothiocyanate?
You can request a quote for 3-Methylfentanyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylfentanyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylfentanyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.