S 1429
TL;DR: S 1429 (CAS 76823-82-0) is a chemical compound with molecular formula C45H47ClN2O12 and molecular weight 842.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate
Also Known As: S 1429, Benzeneacetic acid, 3-benzoyl-alpha-methyl-, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)ethyl ester, (2Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate, but-2-enedioic acid; 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-[3-(benzoyl)phenyl]propanoate
| Molecular Formula | C45H47ClN2O12 |
|---|---|
| Molecular Weight | 842.28 g/mol |
| LogP | 6.0651 |
| Topological Polar Surface Area | 208.28 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 17 |
| Exact Mass | 842.28174 |
| Heavy Atoms | 60 |
| Complexity | 2000.8528 |
Chemical Identifiers
| CAS Number | 76823-82-0 |
|---|---|
| SMILES | CC(C(=O)OCCOCCN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4=CC(=CC=C4)C(=O)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
S 1429 (CAS 76823-82-0), with molecular formula C45H47ClN2O12 and molecular weight 842.28 g/mol. IUPAC: bis((E)-but-2-enedioic acid);2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate.
Chemical Property Profile of S 1429
Property Insights of S 1429
The XLogP value of 6.0651 indicates that S 1429 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 208.28 Ų indicates high polarity, suggesting S 1429 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S 1429 has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S 1429?
The CAS number of S 1429 is 76823-82-0.
What is the molecular formula of S 1429?
The molecular formula of S 1429 is C45H47ClN2O12.
What is the molecular weight of S 1429?
The molecular weight of S 1429 is 842.28 g/mol.
Where can I buy S 1429?
You can request a quote for S 1429 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S 1429?
Yes, KEHONG BIO provides custom synthesis services for S 1429 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.