Chloroquine sulfate

C₁₈H₂₈ClN₃O₄SCAS 132-73-0417.95 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₁₈H₂₈ClN₃O₄S
Molar mass: 417.95 g/mol
Exact mass: 417.1489 Da
logP: 4.16Crippen estimate
Polar surface area: 102.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

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

Precautionary statements

P260, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P319, P330, P337+P317, P501

Identifiers

CAS number

132-73-0

SMILES

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

InChIKey

OJPWHUOVKVKBQB-UHFFFAOYSA-N

InChI

InChI=1S/C18H26ClN3.H2O4S/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);(H2,1,2,3,4)

Weigh it out

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

Names and synonyms

11 names

1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, sulfate (1:1)
Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, sulfate (1:1)
Melubrin
7-Chloro-4-(4′-diethylamino-1-methylbutylamino)quinoline sulfate
Chlorquine sulfate
Nivaquine
Ciplaquin
Lariago
NSC 292296
Resochine
Melubrine

Work with Chloroquine sulfate

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 diphosphate50-63-5Salt

Similar compounds

Hydroxychloroquine sulfate747-36-489 % similar Hydroxychloroquine118-42-376 % similar (±)-Desethylchloroquine1476-52-459 % similar Amodiaquine86-42-047 % similar Amodiaquine hydrochloride69-44-345 % similar Amodiaquine dihydrochloride dihydrate6398-98-744 % similar 7-Chloro-4-hydrazinylquinoline23834-14-240 % similar 4,4′-(1,3-Propanediyldi-4,1-piperazinediyl)bis[7-chloroquinoline]4085-31-839 % similar

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

Elsewhere

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