Nepicastat
TL;DR: Nepicastat (CAS 173997-05-2) is a chemical compound with molecular formula C14H16F2N3S+ and molecular weight 296.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazol-1-ium-2-thione
Also Known As: Nepicastat, (S)-4-(aminomethyl)-3-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-imidazole-2(3H)-thione, 5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazol-1-ium-2-thione
| Molecular Formula | C14H16F2N3S+ |
|---|---|
| Molecular Weight | 296.10 g/mol |
| LogP | 0.3952 |
| Topological Polar Surface Area | 42.49 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 296.1033 |
| Heavy Atoms | 20 |
| Complexity | 600.32697 |
Chemical Identifiers
| CAS Number | 173997-05-2 |
|---|---|
| SMILES | C1CC2=C(CC1[NH+]3C(=CNC3=S)CN)C=C(C=C2F)F |
Product Overview
Nepicastat (CAS 173997-05-2), with molecular formula C14H16F2N3S+ and molecular weight 296.10 g/mol. IUPAC: 5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazol-1-ium-2-thione.
Chemical Property Profile of Nepicastat
Property Insights of Nepicastat
The XLogP value of 0.3952 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nepicastat. With a topological polar surface area (TPSA) of 42.49 Ų, Nepicastat exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Nepicastat has 3 hydrogen bond donor(s) and 2 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 Nepicastat?
The CAS number of Nepicastat is 173997-05-2.
What is the molecular formula of Nepicastat?
The molecular formula of Nepicastat is C14H16F2N3S+.
What is the molecular weight of Nepicastat?
The molecular weight of Nepicastat is 296.10 g/mol.
Where can I buy Nepicastat?
You can request a quote for Nepicastat directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nepicastat?
Yes, KEHONG BIO provides custom synthesis services for Nepicastat and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.