1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,4-2H5)butan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 164830
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: c1(c(c(cc(c1)C(CNC(CC)(C)C)O)Cl)N)Cl.Cl
• Canonical SMILES: CCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C.Cl
• InChI: InChI=1S/C13H20Cl2N2O.ClH/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8;/h5-6,11,17-18H,4,7,16H2,1-3H3;1H
• InChIKey: HJGDYFOIRCZBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,4-^2H₅)butan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,4-^2H₅)butan-2-yl]amino}ethanol hydrochloride
• Synonyms: 4-Amino-3,5-dichloro-α-[[(1,1-dimethylpropyl-d5)amino]methyl]benzenemethanol Hydrochloride; Methylclenbuterol-d5 Hydrochloride; NAB 760-d5 Hydrochloride; Clenpenterol-d5 Hydrochloride

Database IDs

• PubChem SID: 162258964
• PubChem CID: 71314897

CALCULATED PROPERTIES

• Acid pKa: 14.062449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34720314
• LogD (pH = 7.4): 0.52990925
• Log P: 2.8569052
• Molar Refractivity: 77.9081 cm^3
• Polarizability: 30.254534 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C572802

Labelled Clenpenterol (C572800). Clenpenterol was detected as a β-agonist residue in foodstuffs sourced from animal meats.

REFERENCES

• Shelver, W., et al.: J. Immunoassay, 21, 1 (2000)
• Smith, D., et al.: J. Anim. Sci., 80, 1240 (2000)
• Shelver, W., et al.: J. Agric. Food Chem., 51, 3715 (2000)