Thrombin inhibitor 1
TL;DR: Thrombin inhibitor 1 (CAS 855998-46-8) is a chemical compound with molecular formula C22H20Cl2F2N4O3 and molecular weight 496.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
Also Known As: Thrombin inhibitor 1, 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide, 2-(3-chloro-6-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-1-oxidopyridin-2-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide, 2-Pyridineacetamide, 3-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]-6-[[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino]-, 1-oxide, 3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate
| Molecular Formula | C22H20Cl2F2N4O3 |
|---|---|
| Molecular Weight | 496.09 g/mol |
| LogP | 3.7782 |
| Topological Polar Surface Area | 93.56 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 496.08804 |
| Heavy Atoms | 33 |
| Complexity | 1234.2579 |
Chemical Identifiers
| CAS Number | 855998-46-8 |
|---|---|
| SMILES | C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=NCC(C3=CC=CC=[N+]3[O-])(F)F)N2O)Cl |
Product Overview
Thrombin inhibitor 1 (CAS 855998-46-8), with molecular formula C22H20Cl2F2N4O3 and molecular weight 496.09 g/mol. IUPAC: 2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.
Chemical Property Profile of Thrombin inhibitor 1
Property Insights of Thrombin inhibitor 1
The XLogP value of 3.7782 indicates that Thrombin inhibitor 1 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.56 Ų falls within the moderate polarity range, balancing permeability and solubility for Thrombin inhibitor 1. Following Lipinski's Rule of Five, Thrombin inhibitor 1 has 2 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 Thrombin inhibitor 1?
The CAS number of Thrombin inhibitor 1 is 855998-46-8.
What is the molecular formula of Thrombin inhibitor 1?
The molecular formula of Thrombin inhibitor 1 is C22H20Cl2F2N4O3.
What is the molecular weight of Thrombin inhibitor 1?
The molecular weight of Thrombin inhibitor 1 is 496.09 g/mol.
Where can I buy Thrombin inhibitor 1?
You can request a quote for Thrombin inhibitor 1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thrombin inhibitor 1?
Yes, KEHONG BIO provides custom synthesis services for Thrombin inhibitor 1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.