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

• ChemBase ID: 168794
• 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-(ethylamino)-1-hydroxyethyl]phenol hydrochloride
• IUPAC Traditional name: thomasin hydrochloride
• Synonyms: α-[(Ethylamino)methyl]-3-hydroxybenzenemethanol Hydrochloride; (+/-)-Ethylphenylephrine Hydrochloride; Cardanat; Circupon; Effontil; Effortil; Efortil; Kertasin; Thomasin; Etilefrin Hydrochloride; 3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

Database IDs

• CAS Number: 534-87-2; 10128-36-6
• MDL Number: MFCD00060167
• PubChem SID: 162262926
• PubChem CID: 164652

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

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 110 - 112°C; 118-122°C
• Hydrophobicity(logP): 0.441

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - 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 (2000)