XPhos
TL;DR: XPhos (CAS 564483-18-7) is a chemical compound with molecular formula C33H49P and molecular weight 476.72 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-Dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl
Also Known As: 2-Dicyclohexylphosphino-2,4,6-triisopropylbiphenyl; Buchwald Ligand; XPhos ligand
| Molecular Formula | C33H49P |
|---|---|
| Molecular Weight | 476.72 g/mol |
| LogP | 10.1 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 7 |
| Exact Mass | 476.35718 |
| Heavy Atoms | 34 |
| Complexity | 545.0 |
| Appearance | White to off-white crystalline powder |
| Melting Point | 187-190°C |
Chemical Identifiers
| CAS Number | 564483-18-7 |
|---|---|
| SMILES | CC(C)C1=CC(C(C)C)=CC(C(C)C)=C1C2=C(P(C3CCCCC3)C4CCCCC4)C=CC=C2 |
| InChIKey | UGOMMVLRQDMAQQ-UHFFFAOYSA-N |
📋 Applications
Palladium-catalyzed cross-coupling ligand. Suzuki-Miyaura, Buchwald-Hartwig C-N, Heck, Hiyama, Negishi, Sonogashira, and Stille couplings. Effective for heteroaryl substrates and unactivated aryl chlorides.
Product Overview
XPhos (CAS 564483-18-7), with molecular formula C33H49P and molecular weight 476.72 g/mol. IUPAC: 2-Dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl.
Appearance: White to off-white crystalline powder, purity ≥98%.
Primary applications: Palladium-catalyzed cross-coupling ligand. Suzuki-Miyaura, Buchwald-Hartwig C-N, Heck, Hiyama, Negishi, Sonogashira, and Stille couplings. Effective for heteroaryl substrates and unactivated aryl chlorides..
Chemical Property Profile of XPhos
Property Insights of XPhos
The XLogP value of 10.1 indicates that XPhos is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, XPhos exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, XPhos has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of XPhos?
The CAS number of XPhos is 564483-18-7.
What is the molecular formula of XPhos?
The molecular formula of XPhos is C33H49P.
What is the molecular weight of XPhos?
The molecular weight of XPhos is 476.72 g/mol.
What does XPhos look like?
XPhos appears as White to off-white crystalline powder.
What are the applications of XPhos?
Palladium-catalyzed cross-coupling ligand. Suzuki-Miyaura, Buchwald-Hartwig C-N, Heck, Hiyama, Negishi, Sonogashira, and Stille couplings. Effective for heteroaryl substrates and unactivated aryl chlorides.
Where can I buy XPhos?
You can request a quote for XPhos directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for XPhos?
Yes, KEHONG BIO provides custom synthesis services for XPhos and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.