N-Benzyloxetan-3-amine oxalate - ≥95% , CAS No.1956341-96-0

CAS: 1956341-96-0 Cat. No.: N1010627 Peso molecular: 253.25 PubChem CID: 91667911

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(CO1)NCC2=CC=CC=C2.C(=O)(C(=O)O)O
• IUPAC Name: N-benzyloxetan-3-amine;oxalic acid
• InChIKey: FXVRJNNUVWIRMZ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO.C2H2O4/c1-2-4-9(5-3-1)6-11-10-7-12-8-10;3-1(4)2(5)6/h1-5,10-11H,6-8H2;(H,3,4)(H,5,6)
• Isómeros SMILES: C1C(CO1)NCC2=CC=CC=C2.C(=O)(C(=O)O)O
• PubChem CID: 91667911
• Peso molecular: 253.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Dicarboxylic acids and derivatives Oxetanes Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Dicarboxylic acid or derivatives - Oxetane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 253.250 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 253.095 Da
• Monoisotopic Mass: 253.095 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 199.000
• 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

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