Methoxytyramine solution - analytical standard, 1.00mg/ml in methanol , CAS No.1477-68-5

CAS: 1477-68-5 Cat. No.: M121758 Molecular Weight: 203.67 Beilstein Registry Number: 3631283 EC Number: 216-035-1

GRADE & PURITY Analytical standard, 1.00mg/ml in methanol

Synonyms

3-MT | 5-(2-Aminoethyl)guaiacol HCl | MFCD00012902 | SY062385 | 13,14-dihydro Prostaglandin F2 alpha | DTXSID801017284 | PD021165 | NSC 172190 | AWRIOTVUTPLWLF-UHFFFAOYSA-N | MLS002153361 | 3-Methoxytyramine (hydrochloride) | DTXSID40163784 | UNII-95HIL68

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-MT | 5-(2-Aminoethyl)guaiacol HCl | MFCD00012902 | SY062385 | 13, 14-dihydro Prostaglandin F2 alpha | DTXSID801017284 | PD021165 | NSC 172190 | AWRIOTVUTPLWLF-UHFFFAOYSA-N | MLS002153361 | 3-Methoxytyramine (hydrochloride) | DTXSID40163784 | UNII-95HIL68

Specifications & Purity

analytical standard, 1.00mg/ml in methanol

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CCN)O.Cl
• IUPAC Name: 4-(2-aminoethyl)-2-methoxyphenol;hydrochloride
• InChIKey: AWRIOTVUTPLWLF-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2.ClH/c1-12-9-6-7(4-5-10)2-3-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
• Isomeric SMILES: COC1=C(C=CC(=C1)CCN)O.Cl
• WGK Germany: 3
• Molecular Weight: 203.67
• Beilstein: 3631283
• Reaxy-Rn: 3631283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3631283&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenethylamines Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Quaternary ammonium salts Organic zwitterions Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenethylamine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Quaternary ammonium salt - Ether - Primary amine - Organic zwitterion - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic chloride salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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)

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 203.660 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 203.071 Da
• Monoisotopic Mass: 203.071 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 130.000
• 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: 2

XLogP3