(S)-2-(4,5-Dihydro-4-isopropyl-2-oxazolyl)quinoline - ≥97%,≥99%(ee) , CAS No.226387-11-7

CAS: 226387-11-7 Cat. No.: S588249 Molecular Weight: 240.30 EC Number: 662-694-7

Synonyms

MFCD17171287 | (4S)-4-propan-2-yl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole | BS-51723 | (S)-2-(4,5-Dihydro-4-isopropyl-2-oxazolyl)quinoline | D74657 | DTXSID70659640 | AKOS025394548 | (S)-iPr-Quinox | SCHEMBL17332159 | (S)-4-Isopropyl-2-(quinolin-2-yl)-4,5

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

MFCD17171287 | (4S)-4-propan-2-yl-2-quinolin-2-yl-4, 5-dihydro-1, 3-oxazole | BS-51723 | (S)-2-(4, 5-Dihydro-4-isopropyl-2-oxazolyl)quinoline | D74657 | DTXSID70659640 | AKOS025394548 | (S)-iPr-Quinox | SCHEMBL17332159 | (S)-4-Isopropyl-2-(quinolin-2-yl)-4, 5

Specifications & Purity

≥97%, ≥99%(ee)

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: CC(C)C1COC(=N1)C2=NC3=CC=CC=C3C=C2
• IUPAC Name: (4S)-4-propan-2-yl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole
• InChIKey: CCXYFOHSQUOJAN-CQSZACIVSA-N
• INCHI: 1S/C15H16N2O/c1-10(2)14-9-18-15(17-14)13-8-7-11-5-3-4-6-12(11)16-13/h3-8,10,14H,9H2,1-2H3/t14-/m1/s1
• Isomeric SMILES: CC(C)[C@H]1COC(=N1)C2=NC3=CC=CC=C3C=C2
• WGK Germany: 3
• Molecular Weight: 240.30
• Reaxy-Rn: 36993528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36993528&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Oxazolines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Pyridine - Benzenoid - Oxazoline - Heteroaromatic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

• Molecular Weight: 240.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.126 Da
• Monoisotopic Mass: 240.126 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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