3-[2-amino(2H6)propyl]phenol hydrobromide

• ChemBase ID: 170112
• Molecular Formular: C9H14BrNO
• Molecular Mass: 232.11756
• Monoisotopic Mass: 231.02587607
• SMILES: c1(cccc(c1)CC(N)C)O.Br
• Canonical SMILES: CC(Cc1cccc(c1)O)N.Br
• InChI: InChI=1S/C9H13NO.BrH/c1-7(10)5-8-3-2-4-9(11)6-8;/h2-4,6-7,11H,5,10H2,1H3;1H
• InChIKey: GTBIZADMZLFAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino(^2H₆)propyl]phenol hydrobromide
• IUPAC Traditional name: 3-[2-amino(^2H₆)propyl]phenol hydrobromide
• Synonyms: m-(2-Aminopropyl)phenol-d6 Hydrobromide; (±)-Desoxymetaraminol-d6 Hydrobromide; 3-(2-Aminopropyl)phenol-d6 Hydrobromide; 3-Hydroxy-α-methylphenethylamine-d6 Hydrobromide; dl-m-Hydroxyamphetamine-d6 Hydrobromide; α-Methyl-m-tyramine-d6 Hydrobromide; rac 3-Hydroxy Amphetamine-d6 Hydrobromide

Database IDs

• PubChem SID: 164226022
• PubChem CID: 71748808

CALCULATED PROPERTIES

• Acid pKa: 10.359088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5161824
• LogD (pH = 7.4): -0.9288873
• Log P: 0.9693838
• Molar Refractivity: 45.6861 cm^3
• Polarizability: 17.996536 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H797902

Labelled 3-Hydroxyamphetamine. 3-Hydroxyamphetamine is a metabolite of Amphetamine (A634248). 3-Hydroxyamphetamine is a false dopaminergic transmitter in the brain striatum.

REFERENCES

• Shore, P.A. et al.: Biochem. Pharmacol., 1, 417 (1974)
• Jonsson, J.: Res. Comm. Chem. Pathol. Pharmacol., 18, 189 (1974)
• Dougan, D.F.H. et al.: Br. J. Pharmacol., 80, 309 (1974)