XB 513
TL;DR: XB 513 (CAS 140941-86-2) is a chemical compound with molecular formula C29H37N5O6S and molecular weight 583.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
XB 513
methyl 2-amino-4-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]phenyl]-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
Also Known As: XB 513, XB513, 2-Amino-1,4-dihydro-4-(2-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butylsulfinyl)phenyl)-6-methyl-5-nitro-3-pyridinecarboxylic acid methyl ester, 3-Pyridinecarboxylicacid,2-amino-1,4-dihydro-4-[2-[[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]sulfinyl]phenyl]-6-methyl-5-nitro-,methyl ester, methyl 2-amino-4-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]phenyl]-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C29H37N5O6S |
|---|---|
| Molecular Weight | 583.25 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 162.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 583.24646 |
| Heavy Atoms | 41 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 140941-86-2 |
|---|---|
| SMILES | CC1=C(C(C(=C(N1)N)C(=O)OC)C2=CC=CC=C2S(=O)CCCCN3CCN(CC3)C4=CC=CC=C4OC)[N+](=O)[O-] |
| InChIKey | JQTJGLURUUNKCA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
XB 513 (CAS 140941-86-2), with molecular formula C29H37N5O6S and molecular weight 583.25 g/mol. IUPAC: methyl 2-amino-4-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]phenyl]-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of XB 513
Property Insights of XB 513
The XLogP value of 3.6 indicates that XB 513 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 162.0 Ų indicates high polarity, suggesting XB 513 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, XB 513 has 2 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 XB 513?
The CAS number of XB 513 is 140941-86-2.
What is the molecular formula of XB 513?
The molecular formula of XB 513 is C29H37N5O6S.
What is the molecular weight of XB 513?
The molecular weight of XB 513 is 583.25 g/mol.
Where can I buy XB 513?
You can request a quote for XB 513 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for XB 513?
Yes, KEHONG BIO provides custom synthesis services for XB 513 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.