(DHQD)2PHAL - ≥95% , CAS No.140853-10-7

CAS: 140853-10-7 Cat. No.: D111399 Summenformel: C₄₈H₅₄N₆O₄ Molekulargewicht: 778.98 Beilstein Registry Number: 5475678 EG-Nummer: 994-581-6

GRADE & PURITY ≥95%

Synonyms

1,4-bis((S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine | HMS1513O20 | AC-30198 | hydroquinidine 1 | Hydroquinidine 1,4-phthalazinediyl diether((DHQD)2PHAL? | F10632 | UNII-W4JCP4V5TH | 1,4-Bis((S)-((1S,2R,4S,5R)-5-ethy

Storage

Room temperature

Shipped In

Normal

Übersicht

A chinchona alkaloid used as a ligand for Sharpless Asymmetric Dihydroxylation,used in the study of the hydroxylation of a steroidal dienic side chain.

Specifications

Synonyme

1,4-bis((S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine | HMS1513O20 | AC-30198 | hydroquinidine 1 | Hydroquinidine 1,4-phthalazinediyl diether((DHQD)2PHAL? | F10632 | UNII-W4JCP4V5TH | 1,4-Bis((S)-((1S,2R,4S,5R)-5-ethy

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488197286

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197286

Kanonisches Lächeln

CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC

IUPAC Name

1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine

InChIKey

YUCBLVFHJWOYDN-HVLQGHBFSA-N

INCHI

1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43+,44+,45-,46-/m0/s1

Isomere SMILES

CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)C9=C1C=C(C=CC1=NC=C9)OC

WGK Deutschland

3

Molekulargewicht

778.98

Beilstein

5475678

Reaxy-Rn

14270489

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14270489&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: Phthalazinones Quinolines and derivatives Quinuclidines Anisoles Aralkylamines Alkyl aryl ethers Pyridines and derivatives Pyridazines and derivatives Piperidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - Phthalazinone - Diazanaphthalene - Phthalazine - Quinoline - Anisole - Phenol ether - Quinuclidine - Alkyl aryl ether - Aralkylamine - Piperidine - Pyridazine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 160°C
• Molekulargewicht: 779.000 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 778.421 Da
• Monoisotopic Mass: 778.421 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1250.000
• 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: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 140853-10-7, the molecular formula is C48H54N6O4, and the molecular weight is 778.98 g/mol. InChIKey YUCBLVFHJWOYDN-HVLQGHBFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.