sertraline mandelate
TL;DR: sertraline mandelate (CAS 79617-97-3) is a chemical compound with molecular formula C25H25Cl2NO3 and molecular weight 457.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;(2R)-2-hydroxy-2-phenylacetic acid
Also Known As: sertraline mandelate, Benzeneacetic acid, alpha-hydroxy-, (alphaR)-, compd. with (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine (1:1), 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S,4S)-, (alphaR)-alpha-hydroxybenzeneacetate, 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)-, (R)-alpha-hydroxybenzeneacetate, Benzeneacetic acid, alpha-hydroxy-, (R)-, compd. with (1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine (1:1)
| Molecular Formula | C25H25Cl2NO3 |
|---|---|
| Molecular Weight | 457.12 g/mol |
| LogP | 5.9842 |
| Topological Polar Surface Area | 69.56 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 457.12115 |
| Heavy Atoms | 31 |
| Complexity | 1026.2855 |
Chemical Identifiers
| CAS Number | 79617-97-3 |
|---|---|
| SMILES | CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.C1=CC=C(C=C1)[C@H](C(=O)O)O |
Product Overview
sertraline mandelate (CAS 79617-97-3), with molecular formula C25H25Cl2NO3 and molecular weight 457.12 g/mol. IUPAC: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;(2R)-2-hydroxy-2-phenylacetic acid.
Chemical Property Profile of sertraline mandelate
Property Insights of sertraline mandelate
The XLogP value of 5.9842 indicates that sertraline mandelate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.56 Ų falls within the moderate polarity range, balancing permeability and solubility for sertraline mandelate. Following Lipinski's Rule of Five, sertraline mandelate has 3 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of sertraline mandelate?
The CAS number of sertraline mandelate is 79617-97-3.
What is the molecular formula of sertraline mandelate?
The molecular formula of sertraline mandelate is C25H25Cl2NO3.
What is the molecular weight of sertraline mandelate?
The molecular weight of sertraline mandelate is 457.12 g/mol.
Where can I buy sertraline mandelate?
You can request a quote for sertraline mandelate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for sertraline mandelate?
Yes, KEHONG BIO provides custom synthesis services for sertraline mandelate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.