RefChem:121989
TL;DR: RefChem:121989 (CAS 6968-37-2) is a chemical compound with molecular formula C40H51ClN8O3S and molecular weight 758.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]butanamide;hydrochloride
Also Known As: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-n-(4-{5-oxo-4-[(1-phenyl-1h-tetrazol-5-yl)sulfanyl]-3-(pyrrolidin-1-yl)-4,5-dihydro-1h-pyrazol-1-yl}phenyl)butanamide hydrochloride(1:1), Butanamide, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)-, hydrochloride (1:1), Butanamide, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)-, monohydrochloride, Butanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-[4-[4,5-dihydro-5-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl]phenyl]-, hydrochloride (1:1), Butanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-[4-[4,5-dihydro-5-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl]phenyl]-, monohydrochloride
| Molecular Formula | C40H51ClN8O3S |
|---|---|
| Molecular Weight | 758.35 g/mol |
| LogP | 8.1722 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 14 |
| Exact Mass | 758.34937 |
| Heavy Atoms | 53 |
| Complexity | 1230.0 |
Chemical Identifiers
| CAS Number | 6968-37-2 |
|---|---|
| SMILES | CCC(C(=O)NC1=CC=C(C=C1)N2C(=O)C(C(=N2)N3CCCC3)SC4=NN=NN4C5=CC=CC=C5)OC6=C(C=C(C=C6)C(C)(C)CC)C(C)(C)CC.Cl |
| InChIKey | MSZZAZVGVLVBBO-UHFFFAOYSA-N |
Product Overview
RefChem:121989 (CAS 6968-37-2), with molecular formula C40H51ClN8O3S and molecular weight 758.35 g/mol. IUPAC: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]butanamide;hydrochloride.
Chemical Property Profile of RefChem:121989
Property Insights of RefChem:121989
The XLogP value of 8.1722 indicates that RefChem:121989 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 143.0 Ų indicates high polarity, suggesting RefChem:121989 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:121989 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:121989?
The CAS number of RefChem:121989 is 6968-37-2.
What is the molecular formula of RefChem:121989?
The molecular formula of RefChem:121989 is C40H51ClN8O3S.
What is the molecular weight of RefChem:121989?
The molecular weight of RefChem:121989 is 758.35 g/mol.
Where can I buy RefChem:121989?
You can request a quote for RefChem:121989 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:121989?
Yes, KEHONG BIO provides custom synthesis services for RefChem:121989 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.