argatroban
TL;DR: argatroban (CAS 84086-97-5) is a chemical compound with molecular formula C23H36N6O5S and molecular weight 508.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
Also Known As: argatroban, (Mixture of Diastereomers), 8'-Hydroxydihydroergotamine, 8'-Hydroxy Dihydro Ergotamine, [1-Methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Methyl Ester-d5
| Molecular Formula | C23H36N6O5S |
|---|---|
| Molecular Weight | 508.25 g/mol |
| LogP | 0.7029 |
| Topological Polar Surface Area | 180.21 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 508.2468 |
| Heavy Atoms | 35 |
| Complexity | 1072.1603 |
Chemical Identifiers
| CAS Number | 84086-97-5 |
|---|---|
| SMILES | C[C@@H]1CCN([C@@H](C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C |
Product Overview
argatroban (CAS 84086-97-5), with molecular formula C23H36N6O5S and molecular weight 508.25 g/mol. IUPAC: (2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.
Chemical Property Profile of argatroban
Property Insights of argatroban
The XLogP value of 0.7029 suggests moderate lipophilicity, balancing water solubility and membrane permeability for argatroban. The TPSA of 180.21 Ų indicates high polarity, suggesting argatroban may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, argatroban has 5 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of argatroban?
The CAS number of argatroban is 84086-97-5.
What is the molecular formula of argatroban?
The molecular formula of argatroban is C23H36N6O5S.
What is the molecular weight of argatroban?
The molecular weight of argatroban is 508.25 g/mol.
Where can I buy argatroban?
You can request a quote for argatroban directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for argatroban?
Yes, KEHONG BIO provides custom synthesis services for argatroban and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.