3-{2-[(2H5)ethylamino]-1-hydroxyethyl}phenol hydrochloride

• ChemBase ID: 168795
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1c(cccc1C(CNCC)O)O.Cl
• Canonical SMILES: CCNCC(c1cccc(c1)O)O.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H
• InChIKey: KTNROWWHOBZQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(^2H₅)ethylamino]-1-hydroxyethyl}phenol hydrochloride
• IUPAC Traditional name: 3-{2-[(^2H₅)ethylamino]-1-hydroxyethyl}phenol hydrochloride
• Synonyms: α-[(Ethylamino)methyl]-3-hydroxybenzenemethanol-d5 Hydrochloride; (+/-)-Ethylphenylephrine-d5 Hydrochloride; Cardanat-d5; Circupon-d5; Effontil-d5; Effortil-d5; Efortil-d5; Kertasin-d5; Thomasin-d5; Etilefrin-d5 Hydrochloride

Database IDs

• PubChem SID: 162262927
• PubChem CID: 71316683

CALCULATED PROPERTIES

• Acid pKa: 9.104648
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.20785
• LogD (pH = 7.4): -1.0651305
• Log P: 0.232892
• Molar Refractivity: 51.998 cm^3
• Polarizability: 20.436346 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E932952

Labelled Etilefrin (E932950). Sympathomimetic amine. Used as an antihypotensive.

REFERENCES

• Coleman, A.J., et al.: Eur. J. Clin. Pharmacol., 8, 41, (1975)
• Taivainen, T., et al.: Acta Anaesthesiol. Scand., 35, 164 (1975)
• Ammirati, F., et al.: Am. J. Cardiol., 86, 472 (1975)