(S)-4-(tert-Butyl)-2-(quinolin-2-yl)-4,5-dihydrooxazole - ≥97%,≥99%(ee) , CAS No.226387-12-8

CAS: 226387-12-8 Cat. No.: S588250 Molecular Weight: 254.33 EC Number: 808-987-7 PubChem CID: 44604451

GRADE & PURITY ≥97%,≥99%(ee)

Synonyms

2-[(4S)-4-(1,1-Dimethylethyl)-4,5-dihydro-2-oxazolyl]quinoline | D74682 | SCHEMBL198268 | (S)-t-Bu-Quinox, 97% | AKOS037651192 | (4S)-4-tert-butyl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole | DTXSID301179259 | (S)-4-(tert-Butyl)-2-(quinolin-2-yl)-4,5-dihydro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-[(4S)-4-(1, 1-Dimethylethyl)-4, 5-dihydro-2-oxazolyl]quinoline | D74682 | SCHEMBL198268 | (S)-t-Bu-Quinox, 97% | AKOS037651192 | (4S)-4-tert-butyl-2-quinolin-2-yl-4, 5-dihydro-1, 3-oxazole | DTXSID301179259 | (S)-4-(tert-Butyl)-2-(quinolin-2-yl)-4, 5-dihydro

Specifications & Purity

≥97%, ≥99%(ee)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%, ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 504770389
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770389
• Canonical Smiles: CC(C)(C)C1COC(=N1)C2=NC3=CC=CC=C3C=C2
• IUPAC Name: (4S)-4-tert-butyl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole
• InChIKey: ZECIAWBAXVMXKI-CQSZACIVSA-N
• INCHI: 1S/C16H18N2O/c1-16(2,3)14-10-19-15(18-14)13-9-8-11-6-4-5-7-12(11)17-13/h4-9,14H,10H2,1-3H3/t14-/m1/s1
• Isomeric SMILES: CC(C)(C)[C@H]1COC(=N1)C2=NC3=CC=CC=C3C=C2
• PubChem CID: 44604451
• Molecular Weight: 254.33

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 Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Benzenoid - Pyridine - Heteroaromatic compound - Oxazoline - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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: 254.330 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.142 Da
• Monoisotopic Mass: 254.142 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 358.000
• 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