Hidrato de monoclorhidrato de cinchonina - ≥80% , CAS No.5949-11-1

CAS: 5949-11-1 Cat. No.: C100937 Peso molecular: 330.85（anhy） Beilstein Registry Number: 23(2)370 Número EC: 621-239-2

GRADE & PURITY ≥80%

Synonyms

4PSQ7YHS4T | NSC-215195 | (S)-Quinolin-4-yl((2R,4S,8R)-8-vinylquinuclidin-2-yl)methanol hydrochloride | (S)-Quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol xhydrochloride | Cinchonine, monohydrochloride | (S)-quinolin-4-yl((2R,4S,5R)-5-vinylq

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4PSQ7YHS4T | NSC-215195 | (S)-Quinolin-4-yl((2R, 4S, 8R)-8-vinylquinuclidin-2-yl)methanol hydrochloride | (S)-Quinolin-4-yl((1S, 2R, 4S, 5R)-5-vinylquinuclidin-2-yl)methanol xhydrochloride | Cinchonine, monohydrochloride | (S)-quinolin-4-yl((2R, 4S, 5R)-5-vinylq

Especificaciones y pureza

≥80%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥80%

Nombres e identificadores

• Pubchem Sid: 488186622
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186622
• Sonrisas canónicas: C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrochloride
• InChIKey: IMUHWLVEEVGMBC-BKUXTCEESA-N
• INCHI: 1S/C19H22N2O.ClH/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1H/t13-,14-,18+,19-;/m0./s1
• Isómeros SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O.Cl
• WGK Alemania: 3
• RTECS: GD2962020
• Peso molecular: 330.85（anhy）
• Beilstein: 23(2)370
• Reaxy-Rn: 18154026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18154026&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: 4-quinolinemethanols Quinuclidines Aralkylamines Pyridines and derivatives Piperidines Benzenoids Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - 4-quinolinemethanol - Quinoline - Quinuclidine - Aralkylamine - Benzenoid - Pyridine - Piperidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Rotación específica [α]: 182 ° (C=1, EtOH)
• Punto de fusión (°C): 208-218°C
• Peso molecular: 330.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 330.15 Da
• Monoisotopic Mass: 330.15 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 412.000
• 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: 2

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