Quinine sulfate

C₂₀H₂₆N₂O₆SCAS 804-63-7422.50 g/mol

Open in Covalent MOL file

Alcohol Alkene Ether Tertiary amine

Properties

Molecular formula: C₂₀H₂₆N₂O₆S
Molar mass: 422.50 g/mol
Exact mass: 422.1512 Da
Melting point: 235.2 °C
logP: 2.52Crippen estimate
Polar surface area: 120.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 4
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation98.5% of notifiers
H317 May cause an allergic skin reaction98.5% of notifiers
H319 Causes serious eye irritation98.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled67.9% of notifiers
H335 May cause respiratory irritation98.5% of notifiers

Aggregated from 131 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

804-63-7

SMILES

C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O

InChIKey

AKYHKWQPZHDOBW-DSXUQNDKSA-N

InChI

InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14-,19-,20+;/m0./s1

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Names and synonyms

13 names · show all

Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1)
Quinine, sulfate (2:1) (salt)
Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-, sulfate (2:1) (salt)
Aflukin
Coco-quinine
Quinine sulfuric acid
Quinine sulfate (2:1)
Quinine hemisulfate
Quinoc
NSC 5362
Quinersol
Chinin
Chinine

Work with Quinine 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.

Quinine sulfate dihydrate6119-70-6Hydrate Quinidine sulfate dihydrate6591-63-5Hydrate, diastereomer Quinine130-95-0Free base Quinidine56-54-2Free base, diastereomer Quinidine sulfate50-54-4Diastereomer Quinine hydrochloride130-89-2Salt (-)-Quinine dihydrochloride60-93-5Salt Quinine hydrochloride dihydrate6119-47-7Salt Quinine bisulfate549-56-4

Similar compounds

Cinchonidine sulfate524-61-874 % similar Cinchonine sulfate5949-16-674 % similar Dihydroquinidine1435-55-865 % similar Dihydroquinine522-66-765 % similar Cinchonine118-10-563 % similar Cinchonidine485-71-263 % similar Cinchonine hydrochloride24302-67-860 % similar 1,4-Bis(dihydroquinidine)phthalazine140853-10-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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