5，5-Dimethyl-2-(piperazin-1-yl)-4，5-dihydrothiazole - ≥90% , CAS No.303798-21-2

CAS: 303798-21-2 Cat. No.: D699130 Molecular Weight: 199.32 EC Number: 821-426-0 PubChem CID: 818281

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Product Properties

• ALogP: 0.3

Names and Identifiers

• Canonical Smiles: CC1(CN=C(S1)N2CCNCC2)C
• IUPAC Name: 5,5-dimethyl-2-piperazin-1-yl-4H-1,3-thiazole
• InChIKey: BKUDSGWZPKYESY-UHFFFAOYSA-N
• INCHI: 1S/C9H17N3S/c1-9(2)7-11-8(13-9)12-5-3-10-4-6-12/h10H,3-7H2,1-2H3
• Isomeric SMILES: CC1(CN=C(S1)N2CCNCC2)C
• PubChem CID: 818281
• Molecular Weight: 199.32

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: Piperazines
• Alternative Parents: Thiazolines Isothioureas Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidamides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine - Meta-thiazoline - Isothiourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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: 199.320 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.114 Da
• Monoisotopic Mass: 199.114 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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