RefChem:1078414
TL;DR: RefChem:1078414 (CAS 129658-13-5) is a chemical compound with molecular formula C20H31NO6S and molecular weight 413.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine
Also Known As: N-Methyl-2-(2,5-dimethoxy-4-(pentylthio)phenyl)ethylamine maleate, Benzeneethanamine, 2,5-dimethoxy-N-methyl-4-(pentylthio)-, (Z)-2-butenedioate (1:1), 2,5-Dimethoxy-N-methyl-4-(pentylthio)benzeneethanamine (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine, Benzeneethanamine, 2,5-dimethoxy-N-methyl-4-(pentylthio)-, (Z)-2-buten edioate (1:1)
| Molecular Formula | C20H31NO6S |
|---|---|
| Molecular Weight | 413.19 g/mol |
| LogP | 3.4598 |
| Topological Polar Surface Area | 105.09 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Exact Mass | 413.1872 |
| Heavy Atoms | 28 |
| Complexity | 617.36707 |
Chemical Identifiers
| CAS Number | 129658-13-5 |
|---|---|
| SMILES | CCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1078414 (CAS 129658-13-5), with molecular formula C20H31NO6S and molecular weight 413.19 g/mol. IUPAC: (E)-but-2-enedioic acid;2-(2,5-dimethoxy-4-pentylsulfanylphenyl)-N-methylethanamine.
Chemical Property Profile of RefChem:1078414
Property Insights of RefChem:1078414
The XLogP value of 3.4598 indicates that RefChem:1078414 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.09 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1078414. Following Lipinski's Rule of Five, RefChem:1078414 has 3 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 RefChem:1078414?
The CAS number of RefChem:1078414 is 129658-13-5.
What is the molecular formula of RefChem:1078414?
The molecular formula of RefChem:1078414 is C20H31NO6S.
What is the molecular weight of RefChem:1078414?
The molecular weight of RefChem:1078414 is 413.19 g/mol.
Where can I buy RefChem:1078414?
You can request a quote for RefChem:1078414 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1078414?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1078414 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.