4-[2-amino(2H4)ethyl]-2-methoxyphenol hydrochloride

• ChemBase ID: 172931
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1c(c(cc(c1)CCN)OC)O.Cl
• 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-amino(^2H₄)ethyl]-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 4-[2-amino(^2H₄)ethyl]-2-methoxyphenol hydrochloride
• Synonyms: 2-(4-Hydroxy-3-methoxyphenyl)ethylamine-d4 Hydrochloride; 4-(2-Aminoethyl-d4)guaiacol-Hydrochloride; 3-Methoxytyramine-d4 Hydrochloride; 3-O-Methyldopamine-d4 Hydrochloride; Homovanillylamine-d4 Hydrochloride; 3-Methoxy Dopamine-d4 Hydrochloride

Database IDs

• CAS Number: 1216788-76-9
• PubChem SID: 164228841
• PubChem CID: 46782154

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: 18.658197 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M262412

A labelled metabolite of Dopamine.

REFERENCES

• Pellmar, T., et al.: Toxicol. Sci., 49, 29 (1999)
• Ejnik, J., et al.: J. Pharm. Biomed. Anal., 24, 227 ( 2000), Priest, N., et al.: Lancet, 357, 244 (1999)
• Institoris, L., et al.: Toxicology, 178, 161 (1999)