3-Methoxyphenethylamine - ≥98%(GC) , CAS No.2039-67-0

CAS: 2039-67-0 Cat. No.: M123416 Molecular Weight: 151.21 Beilstein Registry Number: 775202 EC Number: 218-017-9

GRADE & PURITY ≥98%(GC)

Synonyms

3-methoxy phenethylamine | NSC124706 | NSC-124706 | 1-Chloro-2,4-diaminobenzene | AM20030302 | 3-Methoxyphenethyl ae | F2190-0494 | X769MZ3BBT | beta-(3-methoxyphenyl)-ethylamine | SB35192 | 3-methoxy phenylethylamine | NSC 124706 | AE-562/40171055 | L-2-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

The spectral binding affinity for 3-methoxyphenethylamine was studied to examine the determinants of P450 2D6 catalysis.
Activated phenethylamine used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction.Also used in a synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.

Specifications

Synonyms

3-methoxy phenethylamine | NSC124706 | NSC-124706 | 1-Chloro-2, 4-diaminobenzene | AM20030302 | 3-Methoxyphenethyl ae | F2190-0494 | X769MZ3BBT | beta-(3-methoxyphenyl)-ethylamine | SB35192 | 3-methoxy phenylethylamine | NSC 124706 | AE-562/40171055 | L-2-

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754877
• Canonical Smiles: COC1=CC=CC(=C1)CCN
• IUPAC Name: 2-(3-methoxyphenyl)ethanamine
• InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)CCN
• WGK Germany: 3
• RTECS: SH7835000
• Molecular Weight: 151.21
• Beilstein: 775202
• Reaxy-Rn: 775202
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775202&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2-arylethylamines Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Phenoxy compound - Anisole - 2-arylethylamine - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Ether - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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(non-human)

Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: air sensitive
• Refractive Index: 1.5370 - 1.5410
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 119°C/6mmHg
• Molecular Weight: 151.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 106.000
• 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: 1

References

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5. Kong Lingmei, Sun Yuqi, Zhao Bin, Ji Kangyu, Feng Jie, Dong Jianchao, Wang Yuanzhi, Liu Zirui, Maqbool Shabnum, Li Yunguo, Yang Yingguo, Dai Linjie, Lee Wanhee, Cho Changsoon, Stranks Samuel D., Friend Richard H., Wang Ning, Greenham Neil C., Yang Xuyong.  (2024)  Fabrication of red-emitting perovskite LEDs by stabilizing their octahedral structure.  NATURE,  631  (8019): (73-79).  [PMID:38867044] [10.1038/s41586-024-07531-9]

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