(S)-(+)-2-Benzylamino-1-phenylethanol - ≥97% , CAS No.51096-49-2

CAS: 51096-49-2 Cat. No.: S138930 Molecular Weight: 227.3 EC Number: 623-522-6 PubChem CID: 6922304

GRADE & PURITY ≥97%

Synonyms

FD1196 | (S)-2-Benzylamino-1-phenylethanol | AC-5682 | (1S)-2-(benzylamino)-1-phenylethan-1-ol | (S)-(+)-2-Benzylamino-1-phenylethanol | AKOS015855398 | (1S)-2-(benzylamino)-1-phenylethanol | (1S)-2-(benzylamino)-1-phenyl-ethanol | A828436 | DS-1790 | SCH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FD1196 | (S)-2-Benzylamino-1-phenylethanol | AC-5682 | (1S)-2-(benzylamino)-1-phenylethan-1-ol | (S)-(+)-2-Benzylamino-1-phenylethanol | AKOS015855398 | (1S)-2-(benzylamino)-1-phenylethanol | (1S)-2-(benzylamino)-1-phenyl-ethanol | A828436 | DS-1790 | SCH

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504764384
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764384
• Canonical Smiles: C1=CC=C(C=C1)CNCC(C2=CC=CC=C2)O
• IUPAC Name: (1S)-2-(benzylamino)-1-phenylethanol
• InChIKey: XAOCLQUZOIZSHV-OAHLLOKOSA-N
• INCHI: 1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2/t15-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)CNC[C@H](C2=CC=CC=C2)O
• WGK Germany: 3
• PubChem CID: 6922304
• Molecular Weight: 227.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Secondary alcohols 1,2-aminoalcohols Dialkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Aromatic alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 115-118 °C
• Molecular Weight: 227.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 227.131 Da
• Monoisotopic Mass: 227.131 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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