AT 16
TL;DR: AT 16 (CAS 1952-96-1) is a chemical compound with molecular formula C20H23Cl2N3O4 and molecular weight 439.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol
Also Known As: AT 16, 4-14-00-00067 (Beilstein Handbook Reference), 1-(p-Nitrophenyl)-2-(p-bis(2-chloroethyl)aminobenzylidine)amino-1,3-propanediol, 1,3-Propanediol, 2-((p-(bis(2-chloroethyl)amino)benzylidene)amino)-1-(p-nitrophenyl)-, 1,3-Propanediol, 2-(((4-(bis(2-chloroethyl)amino)phenyl)methylene)amino)-1-(4-nitrophenyl)-
| Molecular Formula | C20H23Cl2N3O4 |
|---|---|
| Molecular Weight | 439.11 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 102.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 439.10657 |
| Heavy Atoms | 29 |
| Complexity | 498.0 |
Chemical Identifiers
| CAS Number | 1952-96-1 |
|---|---|
| SMILES | C1=CC(=CC=C1C=NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O)N(CCCl)CCCl |
| InChIKey | FHVCUDOQNNJRIT-UHFFFAOYSA-N |
Product Overview
AT 16 (CAS 1952-96-1), with molecular formula C20H23Cl2N3O4 and molecular weight 439.11 g/mol. IUPAC: 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1-(4-nitrophenyl)propane-1,3-diol.
Chemical Property Profile of AT 16
Property Insights of AT 16
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AT 16. The TPSA of 102.0 Ų falls within the moderate polarity range, balancing permeability and solubility for AT 16. Following Lipinski's Rule of Five, AT 16 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AT 16?
The CAS number of AT 16 is 1952-96-1.
What is the molecular formula of AT 16?
The molecular formula of AT 16 is C20H23Cl2N3O4.
What is the molecular weight of AT 16?
The molecular weight of AT 16 is 439.11 g/mol.
Where can I buy AT 16?
You can request a quote for AT 16 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AT 16?
Yes, KEHONG BIO provides custom synthesis services for AT 16 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.