2-(Hydroxymethyl)homomorpholine Hydrochloride - ≥95% , CAS No.1207194-51-1

CAS: 1207194-51-1 Cat. No.: H733820 Molecular Weight: 167.63 PubChem CID: 54579850

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCC(OC1)CO.Cl
• IUPAC Name: 1,4-oxazepan-2-ylmethanol;hydrochloride
• InChIKey: TYCNWXGJJIVMOT-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO2.ClH/c8-5-6-4-7-2-1-3-9-6;/h6-8H,1-5H2;1H
• Isomeric SMILES: C1CNCC(OC1)CO.Cl
• PubChem CID: 54579850
• Molecular Weight: 167.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazepines
      • Subclass 1,4-oxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazepines
• Subclass: 1,4-oxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-oxazepines
• Alternative Parents: 1,3-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-oxazepine - 1,3-aminoalcohol - Dialkyl ether - Secondary aliphatic amine - Oxacycle - Azacycle - Ether - Secondary amine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively.
• 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: 167.630 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.071 Da
• Monoisotopic Mass: 167.071 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 77.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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