(4S,5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline - ≥97% , CAS No.52075-14-6

CAS: 52075-14-6 Cat. No.: M121125 Molecular Weight: 205.26 Beilstein Registry Number: 1214742 EC Number: 257-641-6

GRADE & PURITY ≥97%

Synonyms

52075-14-6|(4S,5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline|(4s,5s)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydrooxazole|(4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole|(4S,5S)-(-)-4,5-Dihydro-4-methoxymethyl-2-methyl-5-phen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

52075-14-6 | (4S, 5S)-(-)-4-Methoxymethyl-2-methyl-5-phenyl-2-oxazoline | (4s, 5s)-4-(methoxymethyl)-2-methyl-5-phenyl-4, 5-dihydrooxazole | (4S, 5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4, 5-dihydro-1, 3-oxazole | (4S, 5S)-(-)-4, 5-Dihydro-4-methoxymethyl-2-methyl-5-phen

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NC(C(O1)C2=CC=CC=C2)COC
• IUPAC Name: (4S,5S)-4-(methoxymethyl)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
• InChIKey: AKFIXTAIQHJWAU-RYUDHWBXSA-N
• INCHI: 1S/C12H15NO2/c1-9-13-11(8-14-2)12(15-9)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3/t11-,12-/m0/s1
• Isomeric SMILES: CC1=N[C@H]([C@@H](O1)C2=CC=CC=C2)COC
• Molecular Weight: 205.26
• Beilstein: 1214742
• Reaxy-Rn: 1214739
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1214739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Oxazolines Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazoline - Imido ester - Dialkyl ether - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Refractive Index: n20/D 1.516(lit.)
• Specific Rotation[α]: -108° (C=10,CHCl3)
• Boil Point(°C): 79-82°C/0.05mmHg
• Molecular Weight: 205.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 30.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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