C16H17Cl2F3N2O.CH4O3S.1/2H2O
TL;DR: C16H17Cl2F3N2O.CH4O3S.1/2H2O (CAS 76487-48-4) is a chemical compound with molecular formula C17H19Cl2F3N2O4S and molecular weight 474.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid
Also Known As: C16H17Cl2F3N2O.CH4O3S.1/2H2O, 4-Quinolinemethanol, 6,8-dichloro-alpha-(2-piperidyl)-2-(trifluoromethyl)-, methanesulfonate,hemihydrate, C16-H17-Cl2-F3-N2-O.C-H4-O3-S.1/2H2-O, (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol; methanesulfonic acid, Methanesulfonic acid--(S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol (1/1)
| Molecular Formula | C17H19Cl2F3N2O4S |
|---|---|
| Molecular Weight | 474.04 g/mol |
| LogP | 4.2399 |
| Topological Polar Surface Area | 99.52 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 474.03946 |
| Heavy Atoms | 29 |
| Complexity | 972.78235 |
Chemical Identifiers
| CAS Number | 76487-48-4 |
|---|---|
| SMILES | CS(=O)(=O)O.C1CCN[C@@H](C1)[C@H](C2=CC(=NC3=C2C=C(C=C3Cl)Cl)C(F)(F)F)O |
Product Overview
C16H17Cl2F3N2O.CH4O3S.1/2H2O (CAS 76487-48-4), with molecular formula C17H19Cl2F3N2O4S and molecular weight 474.04 g/mol. IUPAC: (S)-[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;methanesulfonic acid.
Chemical Property Profile of C16H17Cl2F3N2O.CH4O3S.1/2H2O
Property Insights of C16H17Cl2F3N2O.CH4O3S.1/2H2O
The XLogP value of 4.2399 indicates that C16H17Cl2F3N2O.CH4O3S.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.52 Ų falls within the moderate polarity range, balancing permeability and solubility for C16H17Cl2F3N2O.CH4O3S.1/2H2O. Following Lipinski's Rule of Five, C16H17Cl2F3N2O.CH4O3S.1/2H2O has 3 hydrogen bond donor(s) and 5 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 C16H17Cl2F3N2O.CH4O3S.1/2H2O?
The CAS number of C16H17Cl2F3N2O.CH4O3S.1/2H2O is 76487-48-4.
What is the molecular formula of C16H17Cl2F3N2O.CH4O3S.1/2H2O?
The molecular formula of C16H17Cl2F3N2O.CH4O3S.1/2H2O is C17H19Cl2F3N2O4S.
What is the molecular weight of C16H17Cl2F3N2O.CH4O3S.1/2H2O?
The molecular weight of C16H17Cl2F3N2O.CH4O3S.1/2H2O is 474.04 g/mol.
Where can I buy C16H17Cl2F3N2O.CH4O3S.1/2H2O?
You can request a quote for C16H17Cl2F3N2O.CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C16H17Cl2F3N2O.CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C16H17Cl2F3N2O.CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.