A3045/0128531
TL;DR: A3045/0128531 (CAS 440097-70-1) is a chemical compound with molecular formula C29H35ClN4O3 and molecular weight 522.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chlorophenyl)methanone
Also Known As: A3045/0128531, [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chlorophenyl)methanone, (3-chlorophenyl)[4-(4-nitro-3-{[1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)ethyl]amino}phenyl)piperazin-1-yl]methanone, N-[1-(ADAMANTAN-1-YL)ETHYL]-5-[4-(3-CHLOROBENZOYL)PIPERAZIN-1-YL]-2-NITROANILINE
| Molecular Formula | C29H35ClN4O3 |
|---|---|
| Molecular Weight | 522.24 g/mol |
| LogP | 6.2274 |
| Topological Polar Surface Area | 78.72 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.23975 |
| Heavy Atoms | 37 |
| Complexity | 1174.1038 |
Chemical Identifiers
| CAS Number | 440097-70-1 |
|---|---|
| SMILES | CC(C12CC3CC(C1)CC(C3)C2)NC4=C(C=CC(=C4)N5CCN(CC5)C(=O)C6=CC(=CC=C6)Cl)[N+](=O)[O-] |
Product Overview
A3045/0128531 (CAS 440097-70-1), with molecular formula C29H35ClN4O3 and molecular weight 522.24 g/mol. IUPAC: [4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chlorophenyl)methanone.
Chemical Property Profile of A3045/0128531
Property Insights of A3045/0128531
The XLogP value of 6.2274 indicates that A3045/0128531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.72 Ų falls within the moderate polarity range, balancing permeability and solubility for A3045/0128531. Following Lipinski's Rule of Five, A3045/0128531 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A3045/0128531?
The CAS number of A3045/0128531 is 440097-70-1.
What is the molecular formula of A3045/0128531?
The molecular formula of A3045/0128531 is C29H35ClN4O3.
What is the molecular weight of A3045/0128531?
The molecular weight of A3045/0128531 is 522.24 g/mol.
Where can I buy A3045/0128531?
You can request a quote for A3045/0128531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3045/0128531?
Yes, KEHONG BIO provides custom synthesis services for A3045/0128531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.