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

• ChemBase ID: 177240
• Molecular Formular: C18H24ClNO3
• Molecular Mass: 337.84106
• Monoisotopic Mass: 337.14447131
• SMILES: c1cc(ccc1C(CNC(CCc1ccc(cc1)O)C)O)O.Cl
• Canonical SMILES: CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H23NO3.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;/h4-11,13,18-22H,2-3,12H2,1H3;1H
• InChIKey: JHGSLSLUFMZUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• IUPAC Traditional name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)(1,1,1,2,3,3-^2H₆)butan-2-yl]amino}ethyl)phenol hydrochloride
• Synonyms: 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzene-methanol-d6 Hydrochloride; Ractopamine-d6 Hydrochloride

Database IDs

• PubChem SID: 164233150
• PubChem CID: 71751913

CALCULATED PROPERTIES

• Acid pKa: 9.194441
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.031192234
• LogD (pH = 7.4): 0.88175666
• Log P: 2.2040715
• Molar Refractivity: 87.6177 cm^3
• Polarizability: 34.246372 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 162-165°C

Safety Information

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

DETAILS

Toronto Research Chemicals - R071402

A β-Adrenergic agonist. A repartitioning agent.

REFERENCES

• Dalidowicz, J.E., et al.: ACS Symp. Ser., 503, 234 (1992)
• Uttaro, B.E., et al.: J. Anim. Sci., 71, 2439 (1992)