(2,4-Dimethyl-1,3-oxazol-5-yl)methanol - Reagent grade , CAS No.214553-55-6

CAS: 214553-55-6 Cat. No.: D478838 Molecular Weight: 127.14 EC Number: 830-402-9

GRADE & PURITY Reagent Grade

Synonyms

MFCD10699443 | (2,4-dimethyloxazol-5-yl)methanol | 2,4-DIMETHYL-5-HYDROXYMETHYLOXAZOLE | 2,4-dimethyl-5-hydroxymethyl-oxazole | (2,4-Dimethyl-1,3-oxazol-5-yl)methanol, AldrichCPR | AKOS005173640 | 5-OXAZOLEMETHANOL, 2,4-DIMETHYL- | SCHEMBL5013623 | AS-328

Storage

Room temperature

Specifications

Synonyms

MFCD10699443 | (2, 4-dimethyloxazol-5-yl)methanol | 2, 4-DIMETHYL-5-HYDROXYMETHYLOXAZOLE | 2, 4-dimethyl-5-hydroxymethyl-oxazole | (2, 4-Dimethyl-1, 3-oxazol-5-yl)methanol, AldrichCPR | AKOS005173640 | 5-OXAZOLEMETHANOL, 2, 4-DIMETHYL- | SCHEMBL5013623 | AS-328

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC1=C(OC(=N1)C)CO
• IUPAC Name: (2,4-dimethyl-1,3-oxazol-5-yl)methanol
• InChIKey: BFWHIILNKOBBPE-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO2/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3
• Isomeric SMILES: CC1=C(OC(=N1)C)CO
• Molecular Weight: 127.14
• Reaxy-Rn: 8049748
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8049748&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted oxazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 127.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 127.063 Da
• Monoisotopic Mass: 127.063 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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