(±)-Chloroquine diphosphate

C₁₈H₂₉ClN₃O₄PCAS 50-63-5417.87 g/mol

Open in Covalent MOL file

Aryl halide Phosphate Secondary amine Tertiary amine

Properties

Molecular formula: C₁₈H₂₉ClN₃O₄P
Molar mass: 417.87 g/mol
Exact mass: 417.1584 Da
Melting point: 193–195 °C
Boiling point: 189–193 °C (at NaN Torr)
logP: 3.88Crippen estimate
Polar surface area: 105.9 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed98.7% of notifiers
H360 May damage fertility or the unborn child32.5% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure32.5% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, P501

Identifiers

CAS number

50-63-5

SMILES

CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O

InChIKey

AEUAEICGCMSYCQ-UHFFFAOYSA-N

InChI

InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

39 names · show all

1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, phosphate (1:2)
Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, phosphate (1:2)
Quinoline, 7-chloro-4-[(4-diethylamino-1-methylbutyl)amino]-, diphosphate
3377RP
SN 7618
Aralen diphosphate
Aralen phosphate
Avloclor
Bemaphate
7-Chloro-4-[(4′-diethylamino-1-methylbutyl)amino]quinoline diphosphate
Chloroquin diphosphate
Chloroquine diphosphate
Chloroquine phosphate
Nivaquine B
Resoquine
Sanoquin
Tanakan
Arechin
Resochin
Delagil
Quingamine
Chingamin
Chingamin phosphate
Gontochin phosphate
Khingamin
Chlorochin diphosphate
WR 1522
Chloroquine dihydrogen phosphate (1:2)
Tanakan (antimalarial)
Dl-Chloroquine diphosphate
NSC 14050
Tresochin
Imagon
Malaquin
Alexoquine
Cidoquine
Maladrin
Quivaclor
(+-)-Chloroquine diphosphate

Work with (±)-Chloroquine diphosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chloroquine54-05-7Free base Chloroquine sulfate132-73-0Salt

Similar compounds

Hydroxychloroquine118-42-376 % similar Hydroxychloroquine sulfate747-36-470 % similar (±)-Desethylchloroquine1476-52-459 % similar Piperaquine phosphate85547-56-453 % similar Amodiaquine86-42-047 % similar Amodiaquine hydrochloride69-44-345 % similar Naphthoquine phosphate173531-58-344 % similar Amodiaquine dihydrochloride dihydrate6398-98-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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