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

• ChemBase ID: 177241
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: c1cc(ccc1C(=O)CNC(CCc1ccc(cc1)O)C)O.Cl
• Canonical SMILES: CC(NCC(=O)c1ccc(cc1)O)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H21NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,19-21H,2-3,12H2,1H3;1H
• InChIKey: XDAJDAWSDWXQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethanone hydrochloride
• Synonyms: (+/-)-1-(4-Hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-1-methylpropyl-d6]amino]ethanone Hydrochloride; Ractopamine-d6 Ketone Hydrochloride

Database IDs

• PubChem SID: 164233151
• PubChem CID: 46782838

CALCULATED PROPERTIES

• Acid pKa: 7.520474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7404429
• LogD (pH = 7.4): 2.2859504
• Log P: 2.452162
• Molar Refractivity: 86.9443 cm^3
• Polarizability: 33.681602 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 218-220°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - R071412

An intermediate for the synthesis of labelled Ractopamine