Pca 50941
TL;DR: Pca 50941 (CAS 136941-85-0) is a chemical compound with molecular formula C30H31N3O10S and molecular weight 625.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-O-(oxan-2-ylmethyl) 3-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Also Known As: Pca 50941, HY-U00034, 5-O-(oxan-2-ylmethyl) 3-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)ethyl (tetrahydro-2H-pyran-2-yl)methyl ester, S,S-dioxide, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)ethyl(tetrahydro-2H-pyran-2-yl)methyl ester, S,S-dioxide
| Molecular Formula | C30H31N3O10S |
|---|---|
| Molecular Weight | 625.17 g/mol |
| LogP | 3.3298 |
| Topological Polar Surface Area | 171.45 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 625.17303 |
| Heavy Atoms | 44 |
| Complexity | 1691.8347 |
Chemical Identifiers
| CAS Number | 136941-85-0 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)C)C(=O)OCC2CCCCO2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN4C(=O)C5=CC=CC=C5S4(=O)=O |
Product Overview
Pca 50941 (CAS 136941-85-0), with molecular formula C30H31N3O10S and molecular weight 625.17 g/mol. IUPAC: 5-O-(oxan-2-ylmethyl) 3-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
Chemical Property Profile of Pca 50941
Property Insights of Pca 50941
The XLogP value of 3.3298 indicates that Pca 50941 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 171.45 Ų indicates high polarity, suggesting Pca 50941 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pca 50941 has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pca 50941?
The CAS number of Pca 50941 is 136941-85-0.
What is the molecular formula of Pca 50941?
The molecular formula of Pca 50941 is C30H31N3O10S.
What is the molecular weight of Pca 50941?
The molecular weight of Pca 50941 is 625.17 g/mol.
Where can I buy Pca 50941?
You can request a quote for Pca 50941 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pca 50941?
Yes, KEHONG BIO provides custom synthesis services for Pca 50941 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.