2-Amino-4-chlorothiazole-5-carbaldehyde - ≥95% , CAS No.76874-79-8

CAS: 76874-79-8 Cat. No.: A186515 Molecular Weight: 162.6 EC Number: 616-405-6

GRADE & PURITY ≥95%

Synonyms

MFCD00204993 | 4-Chloro-2-imino-2,3-dihydrothiazole-5-carbaldehyde | SY064489 | DS-9459 | 2-amino-4-chlorothiazol-5-carbaldehyde | EN300-113957 | 2-Amino-4-chloro-5-formyl-1,3-thiazole | A838878 | 2-amino-4-chloro-1,3-thiazole-5-carbaldehyde | Z1201619759

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00204993 | 4-Chloro-2-imino-2, 3-dihydrothiazole-5-carbaldehyde | SY064489 | DS-9459 | 2-amino-4-chlorothiazol-5-carbaldehyde | EN300-113957 | 2-Amino-4-chloro-5-formyl-1, 3-thiazole | A838878 | 2-amino-4-chloro-1, 3-thiazole-5-carbaldehyde | Z1201619759

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765908
• Canonical Smiles: C(=O)C1=C(N=C(S1)N)Cl
• IUPAC Name: 2-amino-4-chloro-1,3-thiazole-5-carbaldehyde
• InChIKey: KJRBYUWRYRRPKN-UHFFFAOYSA-N
• INCHI: 1S/C4H3ClN2OS/c5-3-2(1-8)9-4(6)7-3/h1H,(H2,6,7)
• Isomeric SMILES: C(=O)C1=C(N=C(S1)N)Cl
• Molecular Weight: 162.6
• Reaxy-Rn: 6718359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6718359&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: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Aryl-aldehydes Aryl chlorides 2-amino-1,3-thiazoles Vinylogous halides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl-aldehyde - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Vinylogous halide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Amine - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 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

• Molecular Weight: 162.600 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.965 Da
• Monoisotopic Mass: 161.965 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 123.000
• 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