5-(2-aminoethyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 6715
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: Cl.c1c(c(cc(c1)CCN)O)OC
• Canonical SMILES: NCCc1ccc(c(c1)O)OC.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-9-3-2-7(4-5-10)6-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
• InChIKey: KAAFITWSSODFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-2-methoxyphenol hydrochloride
• Synonyms: 3-Hydroxy-4-methoxyphenethylamine hydrochloride; 3-Hydroxy-4-methoxyphenethylamine hydrochloride; 4-Methoxytyramine hydrochloride; 4-O-Methyldopamine hydrochloride; 3-Hydroxy-4-methoxyphenethylamine hydrochloride; 4-METHOXY-3-HYDROXY-PHENETHYLAMINE; 5-(2-Aminoethyl)-2-methoxyphenol hydrochloride

Database IDs

• CAS Number: 645-33-0
• EC Number: 211-437-3
• MDL Number: MFCD00012896
• PubChem SID: 160970022; 24277899
• PubChem CID: 11665606

CALCULATED PROPERTIES

• Acid pKa: 10.24389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0819356
• LogD (pH = 7.4): -1.3564409
• Log P: 0.45220906
• Molar Refractivity: 47.7305 cm^3
• Polarizability: 18.579702 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-208°C

Safety Information

• Storage Condition: 0°C
• 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+%; 99%

DETAILS

MP Biomedicals - 02153666

Hydrochloride

Sigma Aldrich - H3132

Biochem/physiol Actions
Dopamine metabolite.