(4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester - ≥98% , CAS No.147489-06-3

CAS: 147489-06-3 Cat. No.: R302924 Molecular Weight: 517.63 PubChem CID: 11060359

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(OC(CC(O1)C=CC2=C(C3=CC=CC=C3N=C2C4CC4)C5=CC=C(C=C5)F)CC(=O)OC(C)(C)C)C
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• InChIKey: GTJPCLUSFUIHTP-KAAYJFPCSA-N
• INCHI: 1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
• Isomeric SMILES: CC1(O[C@H](C[C@H](O1)/C=C/C2=C(C3=CC=CC=C3N=C2C4CC4)C5=CC=C(C=C5)F)CC(=O)OC(C)(C)C)C
• PubChem CID: 11060359
• Molecular Weight: 517.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Fluorobenzenes Ketals 1,3-dioxanes Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Ketal - Fluorobenzene - Halobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

• Boil Point(°C): 604.6±55.0℃(Predicted)
• Molecular Weight: 517.600 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 517.263 Da
• Monoisotopic Mass: 517.263 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 841.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1