4-(2-aminoethyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 6689
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: Cl.c1c(c(cc(c1)CCN)OC)O
• Canonical SMILES: NCCc1ccc(c(c1)OC)O.Cl
• InChI: 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
• InChIKey: AWRIOTVUTPLWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-2-methoxyphenol hydrochloride
• IUPAC Traditional name: methoxytyramine hydrochloride
• Synonyms: 4-Hydroxy-3-methoxyphenethylamine hydrochloride; 3-Methoxytyramine hydrochloride; 3-Methoxy-4-hydroxyphenethylamine hydrochloride; 3-MT; 4-(2-Aminoethyl)-2-methoxyphenol hydrochloride; 3-O-Methyldopamine hydrochloride; 3-METHOXYTYRAMINE HYDROCHLORIDE; 4-(2-Aminoethyl)guaiacol Hydrochloride; 2-Methoxytyramine Hydrochloride; 3-Methoxy-4-hydroxy-phenethylamine Hydrochloride; 4-Hydroxy-3-methoxy-β-phenethylamine Hydrochloride; 4-Hydroxy-3-methoxyphenethylamine Hydrochloride; 3-Methoxy-p-tyramine Hydrochloride; 4-(2-aminoethyl)-2-methoxyphenol hydrochloride; 3-甲氧基色胺 盐酸盐; 3-甲氧基-4-羟基苯乙胺 盐酸盐; 4-(2-氨基乙基)-2-甲氧基苯酚 盐酸盐

Database IDs

• CAS Number: 1477-68-5
• EC Number: 216-035-1
• MDL Number: MFCD00012902
• Beilstein Number: 3631283
• PubChem SID: 160969996; 24277898; 24884000; 24850070
• PubChem CID: 11957621

CALCULATED PROPERTIES

• Acid pKa: 10.389796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.082626
• LogD (pH = 7.4): -1.3664865
• Log P: 0.5270477
• Molar Refractivity: 47.7305 cm^3
• Polarizability: 18.579695 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to light brown crystalline
• Melting Point: 205 - 207°C; 213-215 °C; 213-215 °C(lit.); 213-215°C
• Hydrophobicity(logP): 0.615

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: Home Office Schedule 1
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

Product Information

• Purity: ≥95.5%; ≥99.0% (AT); 95%; 96%
• Linear Formula: CH3OC6H3-4-(OH)CH2CH2NH2·HCl

DETAILS

MP Biomedicals - 02105665

Hydrochloride
Yellow to tan crystals

Sigma Aldrich - M4251

Biochem/physiol Actions
Major metabolite of dopamine; product of catechol O-methyltransferase.
包装
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 65390

Other Notes
Sales restrictions may apply
Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 164313

General description
A major metabolite of L-DOPA.
Packaging
1 g in glass bottle

Toronto Research Chemicals - M332320

3-Methoxy-p-tyramine is a major metabolite of Dopamine (D533780); product of catechol O-methyltransferase.

REFERENCES

• Jimenez, A., et al.: Biochim. Biophys. Acta, 425, 342 (1976)
• Numata, A., et al.; Chem. Pharm. Bull., 31, 2146 (1976)
• Carling, R., et al.: Bioorg. Med. Chem. Lett., 3, 65 (1976)