A2045/0085972
TL;DR: A2045/0085972 (CAS 340014-63-3) is a chemical compound with molecular formula C18H17ClF3N5O7 and molecular weight 507.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
Also Known As: A2045/0085972, 1-({2-[(2-chloro-4-nitrophenyl)amino]ethyl}[2,6-dinitro-4-(trifluoromethyl)phenyl]amino)propan-2-ol, 1-((2-((2-chloro-4-nitrophenyl)amino)ethyl)(2,6-dinitro-4-(trifluoromethyl)phenyl)amino)propan-2-ol, 1-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
| Molecular Formula | C18H17ClF3N5O7 |
|---|---|
| Molecular Weight | 507.08 g/mol |
| LogP | 4.3827 |
| Topological Polar Surface Area | 164.92 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 507.07687 |
| Heavy Atoms | 34 |
| Complexity | 1078.8254 |
Chemical Identifiers
| CAS Number | 340014-63-3 |
|---|---|
| SMILES | CC(CN(CCNC1=C(C=C(C=C1)[N+](=O)[O-])Cl)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])O |
Product Overview
A2045/0085972 (CAS 340014-63-3), with molecular formula C18H17ClF3N5O7 and molecular weight 507.08 g/mol. IUPAC: 1-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol.
Chemical Property Profile of A2045/0085972
Property Insights of A2045/0085972
The XLogP value of 4.3827 indicates that A2045/0085972 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 164.92 Ų indicates high polarity, suggesting A2045/0085972 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, A2045/0085972 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A2045/0085972?
The CAS number of A2045/0085972 is 340014-63-3.
What is the molecular formula of A2045/0085972?
The molecular formula of A2045/0085972 is C18H17ClF3N5O7.
What is the molecular weight of A2045/0085972?
The molecular weight of A2045/0085972 is 507.08 g/mol.
Where can I buy A2045/0085972?
You can request a quote for A2045/0085972 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A2045/0085972?
Yes, KEHONG BIO provides custom synthesis services for A2045/0085972 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.