((2R,6S)-4-benzyl-6-(benzyloxymethyl)morpholin-2-yl)methanol - ≥95% , CAS No.1093085-89-2

CAS: 1093085-89-2 Cat. No.: R1021539 PubChem CID: 59494846

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(OC(CN1CC2=CC=CC=C2)COCC3=CC=CC=C3)CO
• IUPAC Name: [(2R,6S)-4-benzyl-6-(phenylmethoxymethyl)morpholin-2-yl]methanol
• InChIKey: FIXBPASWOSCPPO-UXHICEINSA-N
• INCHI: 1S/C20H25NO3/c22-14-19-12-21(11-17-7-3-1-4-8-17)13-20(24-19)16-23-15-18-9-5-2-6-10-18/h1-10,19-20,22H,11-16H2/t19-,20+/m1/s1
• Isómeros SMILES: C1[C@@H](O[C@@H](CN1CC2=CC=CC=C2)COCC3=CC=CC=C3)CO
• PubChem CID: 59494846

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Morpholines 1,3-aminoalcohols Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Dialkyl ether - Ether - Primary alcohol - Organonitrogen compound - Organooxygen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 327.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 327.183 Da
• Monoisotopic Mass: 327.183 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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