Tetrahydro-2H-pyran-4-carboximidamide - ≥95% , CAS No.780031-45-0

CAS: 780031-45-0 Cat. No.: T690829 Molecular Weight: 128.17

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -0.5

Names and Identifiers

• Canonical Smiles: C1COCCC1C(=N)N
• IUPAC Name: oxane-4-carboximidamide
• InChIKey: RLVPQNBFDNJRQS-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2O/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H3,7,8)
• Isomeric SMILES: C1COCCC1C(=N)N
• Alternate CAS: 426828-34-4
• Molecular Weight: 128.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Carboximidamides Carboxamidines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Oxacycle - Carboximidamide - Ether - Dialkyl ether - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five 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: 128.169 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.095 Da
• Monoisotopic Mass: 128.095 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 108.000
• 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