(+-)-Desethylhydroxychloroquine

HCID 71826

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Basic information

CAS: 4298-15-1
Standard SMILES: CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12
InChIKey: XFICNUNWUREFDP-UHFFFAOYSA-N
Molecular formula: C16H22ClN3O
Average molar mass: 307.82 g/mol
Monoisotopic mass: 307.14514

Names & identifiers

Preferred name: (+-)-Desethylhydroxychloroquine
IUPAC: 2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol
English name: DESETHYL HYDROXY CHLOROQUINE
Molecular formula: C16H22ClN3O
Molecular weight: 307.82

Names & synonyms

Cletoquine4298-15-1DesethylhydroxychloroquineCletoquinumCletochinaCletoquinaGNF-Pf-195283CVD213TU2-((4-((7-Chloro-4-quinolyl)amino)pentyl)amino)ethanol2-[[4-[(7-Chloro-4-quinolyl)amino]pentyl]amino]ethanol2-((4-((7-chloroquinolin-4-yl)amino)pentyl)amino)ethan-1-olDTXSID70863361

Show more names

Desethyl Hydroxy Chloroquine SulfateHydroxychloroquine?EP?Impurity?C/Desethyl?Hydroxychloroquine/Cletoquine/2-[[(4RS)-4-[(7-Chloroquinolin-4-yl)amino]pentyl]amino]ethan-1-olKenithoquineCletoquine, 10 mM in DMSODeethylhydroxychloroquinic acidDesethyl Hydroxy Chloroquine DiHClHydroxychloroquine EP impurities C

2-({4-[(7-Chloroquinolin-4-yl)amino]pentyl}amino)ethan-1-olRefChem:577715(+-)-DesethylhydroxychloroquineDTXCID20811993960-471-12-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanolDESETHYL HYDROXY CHLOROQUINE2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)amino)ethanol

Database identifiers

CAS: 4298-15-1
PubChem CID: 71826
DTXSID: DTXSID70863361
ChEMBL: CHEMBL580132
UNII: 83CVD213TU
EC Number: 960-471-1
Nikkaji: J8.701G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 57.2 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 21
Formal charge: 0
Complexity: 293

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Hydroxychloroquine

Physicochemical properties

Melting point: 112 · 112-115°C
Boiling point: 514.7 · 514.7±50.0 °C(Predicted)
Density: 1.212 · 1.212±0.06 g/cm3(Predicted)
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
pka: 14.8 · 14.80±0.10(Predicted)
form: Solid
color: Off-White to Yellow
Stability: Hygroscopic
InChI: InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)
InChIKey: XFICNUNWUREFDP-UHFFFAOYSA-N
SMILES: C(O)CNCCCC(NC1C2C(N=CC=1)=CC(Cl)=CC=2)C
FDA UNII: 83 CVD213TU · 83CVD213TU
Symbol(GHS): 7 · GHS07
Signal word: Warning

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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07

Chemistry & industry

Applications

UsesCletoquine is a metabolite of Hydroxychloroquine (H916900), an antimalarial; antirheumatic; lupus erythematosus suppressant.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

天津始加生物医药科技有限公司15022261580 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

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Compound notes

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