J-104132
TL;DR: J-104132 (CAS 2549-50-0) is a chemical compound with molecular formula C31H33NO7 and molecular weight 531.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
Also Known As: J-104132, MK-547 parent, KST-1A3199, J 104132, PDSP2_001713
| Molecular Formula | C31H33NO7 |
|---|---|
| Molecular Weight | 531.23 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 531.2257 |
| Heavy Atoms | 39 |
| Complexity | 853.0 |
Chemical Identifiers
| CAS Number | 2549-50-0 |
|---|---|
| SMILES | CCCCC1=NC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)C[C@H](C)C(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5 |
| InChIKey | IUHMIOAKWHUFKU-YINIXLNUSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
J-104132 (CAS 2549-50-0), with molecular formula C31H33NO7 and molecular weight 531.23 g/mol. IUPAC: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.
Chemical Property Profile of J-104132
Property Insights of J-104132
The XLogP value of 5.5 indicates that J-104132 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for J-104132. Following Lipinski's Rule of Five, J-104132 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 J-104132?
The CAS number of J-104132 is 2549-50-0.
What is the molecular formula of J-104132?
The molecular formula of J-104132 is C31H33NO7.
What is the molecular weight of J-104132?
The molecular weight of J-104132 is 531.23 g/mol.
Where can I buy J-104132?
You can request a quote for J-104132 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for J-104132?
Yes, KEHONG BIO provides custom synthesis services for J-104132 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.