4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-2H6)butan-2-yl]amino}ethyl)phenol hydrochloride

• ChemBase ID: 165714
• Molecular Formular: C18H24ClNO2
• Molecular Mass: 321.84166
• Monoisotopic Mass: 321.14955669
• SMILES: c1cc(ccc1CCNC(CCc1ccc(cc1)O)C)O.Cl
• Canonical SMILES: CC(CCc1ccc(cc1)O)NCCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H23NO2.ClH/c1-14(2-3-15-4-8-17(20)9-5-15)19-13-12-16-6-10-18(21)11-7-16;/h4-11,14,19-21H,2-3,12-13H2,1H3;1H
• InChIKey: CEEZJRGNOGSFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC Traditional name: 4-(2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• Synonyms: 4-[3-[[2-(4-Hydroxyphenyl)ethyl]amino]butyl]phenol-d6 Hydrochloride Salt; Dehydroxy Ractopamine-d6 (Major) Hydrochloride Salt

Database IDs

• PubChem SID: 162259847
• PubChem CID: 71315352

CALCULATED PROPERTIES

• Acid pKa: 9.792748
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85535985
• LogD (pH = 7.4): 1.2985166
• Log P: 3.175557
• Molar Refractivity: 86.4102 cm^3
• Polarizability: 33.5733 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 250-252°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D230602

Labelled Dehydroxy Ractopamine. Monoclonal antibody hybridoma immunoassay Ractopamine (R071400).

REFERENCES

• Haasnoot., et al.: Analyst, 119, 2675 (1994)
• Shelver., et al.: J. Immunoassay, 21, 1 (1994)
• Shelver., et al.: J. Agric. Food Chem., 48, 4020 (1994)