Quinine hydrochloride dihydrate - for fluorescence analysis, ≥99% , CAS No.6119-47-7

CAS: 6119-47-7 Cat. No.: Q107528 Molecular Weight: 396.91 Beilstein Registry Number: 6112655 EC Number: 612-097-2 PubChem CID: 16211283

GRADE & PURITY for Fluorescence analysis, ≥99%

Synonyms

AC-6224 | HY-B0433A | S2502 | FEMA NO. 2976, DIHYDRATE- | Quinine.HCl.dihydrate | (-)-Quinine hydrochloride dihydrate | (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride | 711S8Y0T33 | QUININ

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-6224 | HY-B0433A | S2502 | FEMA NO. 2976, DIHYDRATE- | Quinine.HCl.dihydrate | (-)-Quinine hydrochloride dihydrate | (R)-[(2S, 4S, 5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride | 711S8Y0T33 | QUININ

Specifications & Purity

for fluorescence analysis, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

for Fluorescence analysis

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504768098
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768098
• Canonical Smiles: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.Cl
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
• InChIKey: MPQKYZPYCSTMEI-FLZPLBAKSA-N
• 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
• Isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.Cl
• WGK Germany: 3
• RTECS: VA7700000
• PubChem CID: 16211283
• Molecular Weight: 396.91
• Beilstein: 6112655
• Reaxy-Rn: 8370495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: 4-quinolinemethanols Quinuclidines Anisoles Alkyl aryl ethers Aralkylamines Pyridines and derivatives Piperidines Heteroaromatic compounds Trialkylamines 1,2-aminoalcohols Secondary alcohols Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Anisole - Quinuclidine - Alkyl aryl ether - Aralkylamine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Hydrochloride - Organic oxygen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: -245 to -255 deg(C=2, 0.1mol/l HCl(calcd.on dried substance)
• Melt Point(°C): 160℃
• Molecular Weight: 396.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 396.182 Da
• Monoisotopic Mass: 396.182 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

References

1. Lancheng Wang, Huimin Zhou, Kun Yan, Peng Xu, Bin Di, Chi Hu, Mengxiang Su.  (2021)  Using dual exonucleases to finely distinguish structural adjustment of aptamers for small-molecule detection.  RSC Advances,  11  (52): (32898-32903).  [PMID:35493548] [10.1039/D1RA05551H]

2. Jieyao Yu, Yan Liu, Shaorong Zhang, Liyong Luo, Liang Zeng.  (2021)  Effect of brewing conditions on phytochemicals and sensory profiles of black tea infusions: A primary study on the effects of geraniol and β-ionone on taste perception of black tea infusions.  FOOD CHEMISTRY,      [PMID:33756321] [10.1016/j.foodchem.2021.129504]

3. Xuan Luo, Susu Cui, Weiwei Yang, Yongsheng Yu.  (2025)  An electrochemical quinine detection approach based on small molecule promoted split aptamer click ligation reaction.  TALANTA,      [PMID:40081247] [10.1016/j.talanta.2025.127916]

4. Shuying Li, Ying Zhang, Abdur Rauf Khan, Shuwang He, Yingxin Wang, Jiangkang Xu, Guangxi Zhai.  (2019)  Quantitative prediction of the bitterness of atomoxetine hydrochloride and taste-masked using hydroxypropyl-β-cyclodextrin: A biosensor evaluation and interaction study.  Asian Journal of Pharmaceutical Sciences,      [PMID:32952672] [10.1016/j.ajps.2019.11.001]

5. Zhen-Ran Hu, Xiang-Ke Li, Guo-Jun Fei, Ming-Yu Wang, Meng-Juan Luo, Xin-Xin Zeng, Liang Wang, Ze-Min Yang.  (2025)  BuZhong YiQi Formula Alleviates Taste Disorders in Rats with Type 2 Diabetes Mellitus by Increasing the Number of Taste Buds and the Expression of Signaling Molecules in Taste Transduction Pathways.  Pharmaceuticals,  18  (6): (838).  [PMID:40573235] [10.3390/ph18060838]

6. TingYu Tong, YuMing Shan, JianCai Zhu, YuanBin She, YunWei Niu.  (2025)  The effects of fruit aroma substances on rebaudioside A were studied based on sensory evaluation and molecular simulation.  Food Chemistry-X,      [PMID:41497701] [10.1016/j.fochx.2025.103228]

7. Huihong Yan, Xuan Luo, Chenglong Bao, Yongsheng Yu, Weiwei Yang.  (2025)  Highly sensitive and visual dual-mode quinine sensor based on small molecule-templated split aptamer click ligation reaction.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2025.139211]