3-(Benzyloxy)azetidine hydrochloride - ≥97% , CAS No.897019-59-9

CAS: 897019-59-9 Cat. No.: B195675 Molecular Weight: 199.68 EC Number: 849-549-5

GRADE & PURITY ≥97%

Synonyms

3-(Benzyloxy)azetidine--hydrogen chloride (1/1) | DS-17834 | SCHEMBL1085945 | 3-(Benzyloxy)azetidinehydrochloride | EN300-115735 | AKOS015846911 | 3-(Benzyloxy)azetidine HCl | SY237129 | s11057 | 3-benzyloxyazetidine hydrochloride | BQTSSUSLZRYTQB-UHFFFAO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Benzyloxy)azetidine--hydrogen chloride (1/1) | DS-17834 | SCHEMBL1085945 | 3-(Benzyloxy)azetidinehydrochloride | EN300-115735 | AKOS015846911 | 3-(Benzyloxy)azetidine HCl | SY237129 | s11057 | 3-benzyloxyazetidine hydrochloride | BQTSSUSLZRYTQB-UHFFFAO

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770733
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770733
• Canonical Smiles: C1C(CN1)OCC2=CC=CC=C2.Cl
• IUPAC Name: 3-phenylmethoxyazetidine;hydrochloride
• InChIKey: BQTSSUSLZRYTQB-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO.ClH/c1-2-4-9(5-3-1)8-12-10-6-11-7-10;/h1-5,10-11H,6-8H2;1H
• Isomeric SMILES: C1C(CN1)OCC2=CC=CC=C2.Cl
• Molecular Weight: 199.68
• Reaxy-Rn: 14610133
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14610133&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Azetidines Dialkylamines Dialkyl ethers Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Azetidine - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 199.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 199.076 Da
• Monoisotopic Mass: 199.076 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 128.000
• 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: 2

XLogP3