Quinine hydrochloride dihydrate

C₂₀H₂₉ClN₂O₄CAS 6119-47-7396.91 g/mol

Open in Covalent MOL file

Alcohol Alkene Ether Tertiary amine

Properties

Molecular formula: C₂₀H₂₉ClN₂O₄
Molar mass: 396.91 g/mol
Exact mass: 396.1816 Da
logP: 1.95Crippen estimate
Polar surface area: 108.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction99.5% of notifiers
H332 Harmful if inhaled24.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled75.1% of notifiers

Aggregated from 217 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

6119-47-7

SMILES

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

InChIKey

MPQKYZPYCSTMEI-FLZPLBAKSA-N

InChI

InChI=1S/C20H24N2O2.ClH.2H2O/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;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1

Weigh it out

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

Names and synonyms

2 names

Cinchonan-9-ol, 6′-methoxy-, hydrochloride, hydrate (1:1:2), (8α,9R)-
Cinchonan-9-ol, 6′-methoxy-, monohydrochloride, dihydrate, (8α,9R)-

Work with Quinine hydrochloride dihydrate

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 hydrochloride130-89-2Anhydrous Quinine130-95-0Free base Quinidine56-54-2Free base, diastereomer Quinidine sulfate50-54-4Salt, diastereomer Quinine sulfate804-63-7Salt (-)-Quinine dihydrochloride60-93-5Salt Quinine bisulfate549-56-4Salt Quinine sulfate dihydrate6119-70-6Salt Quinidine sulfate dihydrate6591-63-5Salt, diastereomer

Similar compounds

Cinchonine hydrochloride24302-67-869 % similar Dihydroquinidine1435-55-867 % similar Dihydroquinine522-66-767 % similar Cinchonine118-10-565 % similar Cinchonidine485-71-265 % similar Cinchonidine sulfate524-61-858 % similar Cinchonine sulfate5949-16-658 % similar 1,4-Bis(dihydroquinidine)phthalazine140853-10-748 % similar

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

Elsewhere

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