(R)-(+)-1-Phenylethylamine - for the resolution of racemates for synthesis , CAS No.3886-69-9

CAS: 3886-69-9 Cat. No.: R432682 Molecular Weight: 121.18 Beilstein Registry Number: 2410916 EC Number: 223-423-4 PubChem CID: 643189

GRADE & PURITY for the resolution of racemates for synthesis

Synonyms

(r)-(+)-1-phenethylamine | A6546 | (R)-(-)-1-phenylethylamine | (R)-(+)-alpha-Methylbenzylamine, for chiral derivatization, >=99.0% | (R)-(1-phenylethyl)amine | (R)-alpha-methylbenzylarnine | QSC | UNII-V022ZK8GZ5 | (R)-(-)-alpha-methylbenzylamine | (R)-1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(r)-(+)-1-phenethylamine | A6546 | (R)-(-)-1-phenylethylamine | (R)-(+)-alpha-Methylbenzylamine, for chiral derivatization, >=99.0% | (R)-(1-phenylethyl)amine | (R)-alpha-methylbenzylarnine | QSC | UNII-V022ZK8GZ5 | (R)-(-)-alpha-methylbenzylamine | (R)-1

Specifications & Purity

for the resolution of racemates for synthesis

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Names and Identifiers

• Pubchem Sid: 504759730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759730
• Canonical Smiles: C[C@@H](N)c1ccccc1
• IUPAC Name: (1R)-1-phenylethanamine
• InChIKey: RQEUFEKYXDPUSK-SSDOTTSWSA-N
• INCHI: 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N
• WGK Germany: 3
• PubChem CID: 643189
• Molecular Weight: 121.18
• Beilstein: 2410916

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: 1-phenylethylamine

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

Associated Targets(Human)

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Grin1 Glutamate NMDA receptor (6467 Activities)

Discover Target: Grin1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 40g/L
• Sensitivity: Moisture sensitive;Air sensitive
• Refractive Index: 1.53
• Specific Rotation[α]: 39° (neat)
• Flash Point(°C): 70°C
• Boil Point(°C): 187-189 °C
• Melt Point(°C): -10 °C
• Molecular Weight: 121.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 121.089 Da
• Monoisotopic Mass: 121.089 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 74.600
• 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

References

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