2-(4-Methylpiperazin-1-yl)-1,3-benzothiazol-6-ol - ≥95% , CAS No.146794-75-4

CAS: 146794-75-4 Cat. No.: M963170 PubChem CID: 33680217

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)O
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-ol
• InChIKey: UJFKIVLGRQRTJL-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3OS/c1-14-4-6-15(7-5-14)12-13-10-3-2-9(16)8-11(10)17-12/h2-3,8,16H,4-7H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)O
• PubChem CID: 33680217

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzothiazoles Dialkylarylamines N-methylpiperazines 1-hydroxy-2-unsubstituted benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,3-benzothiazole - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-alkylpiperazine - N-methylpiperazine - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: 249.330 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 249.094 Da
• Monoisotopic Mass: 249.094 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• 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