cis-4-(Methylamino)tetrahydrofuran-3-ol , CAS No.5163-02-0

CAS: 5163-02-0 Cat. No.: C998626 Molecular Weight: 117.150

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN[C@H]1COC[C@@H]1O
• IUPAC Name: (3R,4S)-4-(methylamino)oxolan-3-ol
• InChIKey: JQYPNVKUMXATFT-WHFBIAKZSA-N
• INCHI: 1S/C5H11NO2/c1-6-4-2-8-3-5(4)7/h4-7H,2-3H2,1H3/t4-,5-/m0/s1
• Molecular Weight: 117.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxolanes
• Alternative Parents: Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxolane - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Organonitrogen compound - Alcohol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen 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: 117.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 117.079 Da
• Monoisotopic Mass: 117.079 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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