L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride
TL;DR: L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride (CAS 81785-30-0) is a chemical compound with molecular formula C16H20ClF3N2O7 and molecular weight 444.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
Also Known As: L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride, L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3-(trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride, [(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate hydrochloride, 1,4:3,6-Dianhydro-2-deoxy-2-({2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}amino)-5-O-nitro-L-iditol--hydrogen chloride (1/1), 1,4:3,6-Dianhydro-2-deoxy-2-({2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}amino)-5-O-nitrohexitol--hydrogen chloride (1/1)
| Molecular Formula | C16H20ClF3N2O7 |
|---|---|
| Molecular Weight | 444.09 g/mol |
| LogP | 1.1996 |
| Topological Polar Surface Area | 112.32 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 444.09113 |
| Heavy Atoms | 29 |
| Complexity | 696.7224 |
Chemical Identifiers
| CAS Number | 81785-30-0 |
|---|---|
| SMILES | C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCC(COC3=CC=CC(=C3)C(F)(F)F)O.Cl |
Product Overview
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride (CAS 81785-30-0), with molecular formula C16H20ClF3N2O7 and molecular weight 444.09 g/mol. IUPAC: [(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.
Chemical Property Profile of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride
Property Insights of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride
The XLogP value of 1.1996 suggests moderate lipophilicity, balancing water solubility and membrane permeability for L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride. The TPSA of 112.32 Ų falls within the moderate polarity range, balancing permeability and solubility for L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride. Following Lipinski's Rule of Five, L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride has 2 hydrogen bond donor(s) and 8 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 L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride?
The CAS number of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride is 81785-30-0.
What is the molecular formula of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride?
The molecular formula of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride is C16H20ClF3N2O7.
What is the molecular weight of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride?
The molecular weight of L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride is 444.09 g/mol.
Where can I buy L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride?
You can request a quote for L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride?
Yes, KEHONG BIO provides custom synthesis services for L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((2-hydroxy-3-(3- (trifluoromethyl)phenoxy)propyl)amino)-, 5-nitrate, monohydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.