(3S)-azepan-3-amine
TL;DR: (3S)-azepan-3-amine (CAS 107888-01-7) is a chemical compound with molecular formula C38H24F6N4O4S2 and molecular weight 778.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4E)-4-[[2-[[(E)-[4,5-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
Also Known As: (3S)-azepan-3-amine, (4E)-4-[[2-[[(E)-[4,5-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione, 2,3-Pyrrolidinedione, 4,4'-(1,2-ethanediylbis(imino(phenylmethylidyne)))bis(5-thioxo-1-(3-(trifluoromethyl)phenyl)-, 2,3-Pyrrolidinedione,4,4'-[1,2-ethanediylbis[imino(phenylmethylidyne)]]bis[5-thioxo-1-[3-(trifluoromethyl)phenyl]-
| Molecular Formula | C38H24F6N4O4S2 |
|---|---|
| Molecular Weight | 778.11 g/mol |
| LogP | 6.9124 |
| Topological Polar Surface Area | 98.82 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 778.1143 |
| Heavy Atoms | 54 |
| Complexity | 2128.8987 |
Chemical Identifiers
| CAS Number | 107888-01-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)/C(=C/2\C(=S)N(C(=O)C2=O)C3=CC=CC(=C3)C(F)(F)F)/NCCN/C(=C\4/C(=S)N(C(=O)C4=O)C5=CC=CC(=C5)C(F)(F)F)/C6=CC=CC=C6 |
Product Overview
(3S)-azepan-3-amine (CAS 107888-01-7), with molecular formula C38H24F6N4O4S2 and molecular weight 778.11 g/mol. IUPAC: (4E)-4-[[2-[[(E)-[4,5-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
Chemical Property Profile of (3S)-azepan-3-amine
Property Insights of (3S)-azepan-3-amine
The XLogP value of 6.9124 indicates that (3S)-azepan-3-amine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.82 Ų falls within the moderate polarity range, balancing permeability and solubility for (3S)-azepan-3-amine. Following Lipinski's Rule of Five, (3S)-azepan-3-amine has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3S)-azepan-3-amine?
The CAS number of (3S)-azepan-3-amine is 107888-01-7.
What is the molecular formula of (3S)-azepan-3-amine?
The molecular formula of (3S)-azepan-3-amine is C38H24F6N4O4S2.
What is the molecular weight of (3S)-azepan-3-amine?
The molecular weight of (3S)-azepan-3-amine is 778.11 g/mol.
Where can I buy (3S)-azepan-3-amine?
You can request a quote for (3S)-azepan-3-amine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3S)-azepan-3-amine?
Yes, KEHONG BIO provides custom synthesis services for (3S)-azepan-3-amine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.