Quinine Sulfate , CAS No.804-63-7

CAS: 804-63-7 Cat. No.: Q1326685 Molecular Weight: 422.5 EC Number: 212-359-2 PubChem CID: 16051948

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid
• InChIKey: RONWGALEIBILOG-VMJVVOMYSA-N
• INCHI: 1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(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/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1
• Isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.OS(=O)(=O)O
• PubChem CID: 16051948
• Molecular Weight: 422.5

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 Organic sulfuric acids Heteroaromatic compounds Trialkylamines 1,2-aminoalcohols Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Anisole - Quinuclidine - Alkyl aryl ether - Sulfuric acid - Aralkylamine - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Organic sulfuric acid or derivatives - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Organoheterocyclic compound - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - 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: organic sulfate salt

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

• Molecular Weight: 746.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 746.335 Da
• Monoisotopic Mass: 746.335 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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: 3

XLogP3

References

1. Qiwen Jiang, Yi jing, Yeyan Ni, Ruoshi Gao, Pingyan Zhou.  (2020)  Potentiality of carbon quantum dots derived from chitin as a fluorescent sensor for detection of ClO−.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2020.105111]

2. Nan-Yu Chen, Liang-Min Xia, Alastair J. J. Lennox, Yuan-Yuan Sun, Hao Chen, Hai-Ming Jin, Henrik Junge, Qin-An Wu, Jian-Hong Jia, Matthias Beller, Shu-Ping Luo.  (2016)  Structure-Activated Copper Photosensitisers for Photocatalytic Water Reduction.  CHEMISTRY-A EUROPEAN JOURNAL,  23  (15): (3631-3636).  [PMID:27981644] [10.1002/chem.201602598]

3. Bingping Liu, Shihai Yan, Zhongqian Song, Mengli Liu, Xuqiang Ji, Wenrong Yang, Jingquan Liu.  (2016)  One-Step Synthesis of Boron Nitride Quantum Dots: Simple Chemistry Meets Delicate Nanotechnology.  CHEMISTRY-A EUROPEAN JOURNAL,  22  (52): (18899-18907).  [PMID:27896863] [10.1002/chem.201603935]