4-methylthiazole-5-carbaldehyde - ≥97% , CAS No.82294-70-0

CAS: 82294-70-0 Cat. No.: M137054 Molecular Weight: 127.16 Beilstein Registry Number: 27(3/4)2619 EC Number: 617-314-4

GRADE & PURITY ≥97%

Synonyms

4-Methyl-1,3-thiazole-5-carbaldehyde # | 5-Formyl-4-methylthiazole | AM20100799 | DTXSID50342386 | 5-Thiazolecarboxaldehyde 4-methyl | SR-01000076229-10 | AC-5584 | 4-methylthiazol-5-carboaldehyde | AKOS000265234 | 4-Methylthiazole-5-carboxaldehyde | A840

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methyl-1, 3-thiazole-5-carbaldehyde # | 5-Formyl-4-methylthiazole | AM20100799 | DTXSID50342386 | 5-Thiazolecarboxaldehyde 4-methyl | SR-01000076229-10 | AC-5584 | 4-methylthiazol-5-carboaldehyde | AKOS000265234 | 4-Methylthiazole-5-carboxaldehyde | A840

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190426
• Canonical Smiles: CC1=C(SC=N1)C=O
• IUPAC Name: 4-methyl-1,3-thiazole-5-carbaldehyde
• InChIKey: JJVIEMFQPALZOZ-UHFFFAOYSA-N
• INCHI: 1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3
• Isomeric SMILES: CC1=C(SC=N1)C=O
• WGK Germany: 3
• Molecular Weight: 127.16
• Beilstein: 27(3/4)2619
• Reaxy-Rn: 109730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109730&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 4,5-disubstituted thiazoles
• Alternative Parents: Aryl-aldehydes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - 4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
• 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

• Solubility: Slightly soluble in water.
• Sensitivity: Air sensitive
• Boil Point(°C): 118 °C/21 mmHg
• Melt Point(°C): 74-78 °C
• Molecular Weight: 127.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 127.009 Da
• Monoisotopic Mass: 127.009 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.400
• 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