(S)-2-Amino-1-phenylethanol - ≥98% , CAS No.56613-81-1

CAS: 56613-81-1 Cat. No.: A102440 Molecular Weight: 137.18 Beilstein Registry Number: 2412760 EC Number: 621-365-8

GRADE & PURITY ≥98%

Synonyms

(S)-(-)-2-Phenylglycinol | A831114 | SCHEMBL175554 | AKOS005254560 | AKOS005146100 | (1S)-2-amino-1-phenylethanol | (1S)2-amino-1-phenylethanol | (1S)-2-azanyl-1-phenyl-ethanol | 2-amino-1(S)-phenylethanol | (1S)-2-amino-1-phenylethan-1-ol | (S)-2-amino-1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

 Product Application：

(S)-(+)-2-Amino-1-phenylethanol is used as an intermediate in organic synthesis. It is involved in the preparation of enantiopure (R)-octopamine, (R)-tembamide and (R)-aegeline.

Specifications

Synonyms

(S)-(-)-2-Phenylglycinol | A831114 | SCHEMBL175554 | AKOS005254560 | AKOS005146100 | (1S)-2-amino-1-phenylethanol | (1S)2-amino-1-phenylethanol | (1S)-2-azanyl-1-phenyl-ethanol | 2-amino-1(S)-phenylethanol | (1S)-2-amino-1-phenylethan-1-ol | (S)-2-amino-1

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(CN)O
• IUPAC Name: (1S)-2-amino-1-phenylethanol
• InChIKey: ULSIYEODSMZIPX-MRVPVSSYSA-N
• INCHI: 1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H](CN)O
• WGK Germany: 3
• UN Number: 3259
• Molecular Weight: 137.18
• Beilstein: 2412760
• Reaxy-Rn: 971222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971222&ln=

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 Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Organooxygen compound - Primary aliphatic amine - Alcohol - 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: 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

Associated Targets(Human)

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)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol.
• Sensitivity: Air sensitive.Moisture sensitive.
• Specific Rotation[α]: 20/D +43±2°, c = 2%
• Boil Point(°C): 160°
• Melt Point(°C): 57-63°
• Molecular Weight: 137.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 137.084 Da
• Monoisotopic Mass: 137.084 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.300
• 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