Ispinesib
TL;DR: Ispinesib (CAS 336113-53-2) is a chemical compound with molecular formula C30H33ClN4O2 and molecular weight 516.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
Also Known As: Ispinesib, 5-amino-3-(4-pyridyl)-isoxazole, 4CA-0658, 8F20; SB-715992, N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
| Molecular Formula | C30H33ClN4O2 |
|---|---|
| Molecular Weight | 516.23 g/mol |
| LogP | 5.59492 |
| Topological Polar Surface Area | 81.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 516.2292 |
| Heavy Atoms | 37 |
| Complexity | 1432.1879 |
Chemical Identifiers
| CAS Number | 336113-53-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C |
Product Overview
Ispinesib (CAS 336113-53-2), with molecular formula C30H33ClN4O2 and molecular weight 516.23 g/mol. IUPAC: N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide.
Chemical Property Profile of Ispinesib
Property Insights of Ispinesib
The XLogP value of 5.59492 indicates that Ispinesib is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.22 Ų falls within the moderate polarity range, balancing permeability and solubility for Ispinesib. Following Lipinski's Rule of Five, Ispinesib has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ispinesib?
The CAS number of Ispinesib is 336113-53-2.
What is the molecular formula of Ispinesib?
The molecular formula of Ispinesib is C30H33ClN4O2.
What is the molecular weight of Ispinesib?
The molecular weight of Ispinesib is 516.23 g/mol.
Where can I buy Ispinesib?
You can request a quote for Ispinesib directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ispinesib?
Yes, KEHONG BIO provides custom synthesis services for Ispinesib and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.