azetidin-3-ylmethanol - ≥95% , CAS No.95849-02-8

CAS: 95849-02-8 Cat. No.: A178548 Molecular Weight: 87.12 EC Number: 815-364-3

GRADE & PURITY ≥95%

Synonyms

STL553812 | GNVWVYIAQBJHGV-UHFFFAOYSA-N | (AZETIDIN-3-YL)METHANOL | 3-(Hydroxymethyl)azetidine | AZETIDINE-3-YL METHANOL | 3-Azetidinemethanol | J-519614 | 3-Azetidinylmethanol | azetidin-3-ylmethanol | azetidin-3-yl-methanol | DTXSID70539554 | PS-11983 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

STL553812 | GNVWVYIAQBJHGV-UHFFFAOYSA-N | (AZETIDIN-3-YL)METHANOL | 3-(Hydroxymethyl)azetidine | AZETIDINE-3-YL METHANOL | 3-Azetidinemethanol | J-519614 | 3-Azetidinylmethanol | azetidin-3-ylmethanol | azetidin-3-yl-methanol | DTXSID70539554 | PS-11983 |

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528772586
• Canonical Smiles: C1C(CN1)CO
• IUPAC Name: azetidin-3-ylmethanol
• InChIKey: GNVWVYIAQBJHGV-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO/c6-3-4-1-5-2-4/h4-6H,1-3H2
• Isomeric SMILES: C1C(CN1)CO
• Alternate CAS: 928038-44-2
• Molecular Weight: 87.12
• Reaxy-Rn: 5916213
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5916213&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,3-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,3-aminoalcohols
• Alternative Parents: Azetidines Dialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-aminoalcohol - Azetidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
• 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: 87.120 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 87.0684 Da
• Monoisotopic Mass: 87.0684 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 42.800
• 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