4-(aminomethyl)oxan-4-ol hydrochloride - ≥97% , CAS No.666261-01-4

CAS: 666261-01-4 Cat. No.: A177118 Molecular Weight: 167.63 EC Number: 835-995-8

GRADE & PURITY ≥97%

Synonyms

DTXSID30720961 | SB22764 | A849131 | SCHEMBL427038 | 4-Aminomethyltetrahydro-4H-pyran-4-ol hydrochloride | MFCD18072019 | AM807201 | DS-1384 | SY042103 | 4-Aminomethyl-tetrahydro-pyran-4-ol hydrochloride | 4-aminomethyltetrahydropyran-4-ol hydrochloride |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30720961 | SB22764 | A849131 | SCHEMBL427038 | 4-Aminomethyltetrahydro-4H-pyran-4-ol hydrochloride | MFCD18072019 | AM807201 | DS-1384 | SY042103 | 4-Aminomethyl-tetrahydro-pyran-4-ol hydrochloride | 4-aminomethyltetrahydropyran-4-ol hydrochloride |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771557
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771557
• Canonical Smiles: C1COCCC1(CN)O.Cl
• IUPAC Name: 4-(aminomethyl)oxan-4-ol;hydrochloride
• InChIKey: ILUSBJDVXKZYEP-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO2.ClH/c7-5-6(8)1-3-9-4-2-6;/h8H,1-5,7H2;1H
• Isomeric SMILES: C1COCCC1(CN)O.Cl
• Molecular Weight: 167.63
• Reaxy-Rn: 11407381
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11407381&ln=

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: Tertiary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkyl ethers Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Tertiary alcohol - 1,2-aminoalcohol - Dialkyl ether - Ether - Oxacycle - Organic nitrogen compound - Primary amine - Hydrochloride - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - 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: 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: 55.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.100
• 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: 2

XLogP3