(+-)-Halofantrine hydrochloride
Basic information
- CAS
36167-63-2- Standard SMILES
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl- InChIKey
WANGFTDWOFGECH-UHFFFAOYSA-N- Molecular formula
- C26H31Cl3F3NO
- Average molar mass
- 536.9 g/mol
- Monoisotopic mass
- 535.142332
Overview
See also: Halofantrina (annotation moved to); Halofantrine (annotation moved to).
Names & identifiers
- Preferred name
- (+-)-Halofantrine hydrochloride
- IUPAC
- 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride
- English name
- Halofantrine hydrochloride
- Molecular formula
- C26H30Cl2F3NO.ClH
- Molecular weight
- 536.89
Names & synonyms
HALOFANTRINE HYDROCHLORIDE36167-63-2Halofantrine HCl(+-)-Halofantrine hydrochlorideDTXSID0045464WR-171669H77DL0Y630SKF-1028869-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochlorideDTXCID80254649-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochlorideRefChem:56571
Show more names
D0248569756-53–2Halofantarine HCLHalfan HydrochlorideHalofantrine hydrochloride (usan)Halofantrine hydrochloride USP/EP/BP1,3-dichloro-alpha-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)phenanthren-1-methanol hydrochloride
1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol HCl252-895-4HalfanHalofantrine (hydrochloride)Halofantrine Hydrochloride [USAN]106927-11-1Halfan (TN)3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol hydrochloride
Properties
Computed structural properties
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 584
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Melting point
- 93 · 93-96°; mp 203-204°
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: >10mg/mL
- form
- solid
- color
- white to off-white
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
- InChIKey
- WANGFTDWOFGECH-UHFFFAOYSA-N
- SMILES
- Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F
- CAS DataBase Reference
- 36167 · 36167-63-2(CAS DataBase Reference)
- FDA UNII
- 77 DL0Y630 · H77DL0Y630
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (97.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (97.6%)
Safety data
- wgk
- 3
- rtecs
- SF7790000
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Hazard Classifications
- Aquatic Chronic 4
- Precautionary statements
- P273
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585)
Applications
Useshalofantrine, a drug that is effective against chloroquine-resistant malaria and is now being evaluated in Africa.
UsesAntimalarial.
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Compound notes
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