ChemDiv1_005694
TL;DR: ChemDiv1_005694 (CAS 337499-40-8) is a chemical compound with molecular formula C20H22ClN3O3S and molecular weight 419.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
Also Known As: ChemDiv1_005694, BAS 01369421, AB00102730-01, F0763-0029, tert-butyl 6-((2-amino-2-oxoethyl)thio)-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C20H22ClN3O3S |
|---|---|
| Molecular Weight | 419.11 g/mol |
| LogP | 3.59618 |
| Topological Polar Surface Area | 105.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 419.10703 |
| Heavy Atoms | 28 |
| Complexity | 892.75635 |
Chemical Identifiers
| CAS Number | 337499-40-8 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)SCC(=O)N)C#N)C2=CC=C(C=C2)Cl)C(=O)OC(C)(C)C |
Product Overview
ChemDiv1_005694 (CAS 337499-40-8), with molecular formula C20H22ClN3O3S and molecular weight 419.11 g/mol. IUPAC: tert-butyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of ChemDiv1_005694
Property Insights of ChemDiv1_005694
The XLogP value of 3.59618 indicates that ChemDiv1_005694 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.21 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_005694. Following Lipinski's Rule of Five, ChemDiv1_005694 has 2 hydrogen bond donor(s) and 6 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 ChemDiv1_005694?
The CAS number of ChemDiv1_005694 is 337499-40-8.
What is the molecular formula of ChemDiv1_005694?
The molecular formula of ChemDiv1_005694 is C20H22ClN3O3S.
What is the molecular weight of ChemDiv1_005694?
The molecular weight of ChemDiv1_005694 is 419.11 g/mol.
Where can I buy ChemDiv1_005694?
You can request a quote for ChemDiv1_005694 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005694?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005694 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.