1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,5,5,5-2H7)pentan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 164828
• Molecular Formular: C14H23Cl3N2O
• Molecular Mass: 341.70422
• Monoisotopic Mass: 340.08759641
• SMILES: c1(c(c(cc(c1)C(CNC(CCC)(C)C)O)Cl)N)Cl.Cl
• Canonical SMILES: CCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C.Cl
• InChI: InChI=1S/C14H22Cl2N2O.ClH/c1-4-5-14(2,3)18-8-12(19)9-6-10(15)13(17)11(16)7-9;/h6-7,12,18-19H,4-5,8,17H2,1-3H3;1H
• InChIKey: LWYHDYUHQSUDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,5,5,5-^2H₇)pentan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-methyl(3,3,4,4,5,5,5-^2H₇)pentan-2-yl]amino}ethanol hydrochloride
• Synonyms: 4-Amino-3,5-dichloro-α-[[(4-hydroxycyclohexyl-d10)amino]methyl]benzenemethanol; Clencyclohexerol-d10

Database IDs

• PubChem SID: 162258962
• PubChem CID: 71314893

CALCULATED PROPERTIES

• Acid pKa: 14.062477
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.09563362
• LogD (pH = 7.4): 0.95601773
• Log P: 3.3014739
• Molar Refractivity: 82.5091 cm^3
• Polarizability: 32.091015 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C572502

A labelled analog of Clenbuterol, a β-agonist which can be used as a growth promoter in farm animals.

REFERENCES

• Maistro, S., et al.: Lancet, 346, 180 (1995)
• Vanoosthuyze, K., et al.: J. Agric. Food Chem., 45, 3129 (1995)
• Fiori, M., et al.: Anal. Chim. Acta, 529, 207 (1995)
• Salquebre, G., et al.: J. Anal. Toxicol., 31, 114 (1995)