RefChem:1080516
TL;DR: RefChem:1080516 (CAS 54995-99-2) is a chemical compound with molecular formula C21H21ClFNO2 and molecular weight 373.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-fluorophenyl)-4-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-2-ium-2-yl)butan-1-one chloride
Also Known As: Butyrophenone, 4'-fluoro-4-(1,2,3,4-tetrahydrobenzofuro(3,2-c)pyridin-2-yl)-, hydrochloride, 2-(1-(p-Fluorobenzoyl)-3-propyl)-1,2,3,4-tetrahydrobenzofuro(3,2-c)pyridine hydrochloride, 1-(4-fluorophenyl)-4-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-2-ium-2-yl)butan-1-one chloride, RefChem:1080516
| Molecular Formula | C21H21ClFNO2 |
|---|---|
| Molecular Weight | 373.12 g/mol |
| LogP | 0.18 |
| Topological Polar Surface Area | 34.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 373.12448 |
| Heavy Atoms | 26 |
| Complexity | 463.0 |
Chemical Identifiers
| CAS Number | 54995-99-2 |
|---|---|
| SMILES | C1C[NH+](CC2=C1OC3=CC=CC=C23)CCCC(=O)C4=CC=C(C=C4)F.[Cl-] |
| InChIKey | ONQUIWRCJHTFQY-UHFFFAOYSA-N |
Product Overview
RefChem:1080516 (CAS 54995-99-2), with molecular formula C21H21ClFNO2 and molecular weight 373.12 g/mol. IUPAC: 1-(4-fluorophenyl)-4-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-2-ium-2-yl)butan-1-one chloride.
Chemical Property Profile of RefChem:1080516
Property Insights of RefChem:1080516
The XLogP value of 0.18 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1080516. With a topological polar surface area (TPSA) of 34.7 Ų, RefChem:1080516 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1080516 has 1 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 RefChem:1080516?
The CAS number of RefChem:1080516 is 54995-99-2.
What is the molecular formula of RefChem:1080516?
The molecular formula of RefChem:1080516 is C21H21ClFNO2.
What is the molecular weight of RefChem:1080516?
The molecular weight of RefChem:1080516 is 373.12 g/mol.
Where can I buy RefChem:1080516?
You can request a quote for RefChem:1080516 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1080516?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1080516 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.