1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-{[2-(2H3)methyl(1,1,1-2H3)butan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 172548
• Molecular Formular: C14H21Cl2F3N2O
• Molecular Mass: 361.2305496
• Monoisotopic Mass: 360.09830332
• SMILES: c1(c(c(cc(c1)C(CNC(CC)(C)C)O)Cl)N)C(F)(F)F.Cl
• Canonical SMILES: CCC(NCC(c1cc(Cl)c(c(c1)C(F)(F)F)N)O)(C)C.Cl
• InChI: InChI=1S/C14H20ClF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,11,20-21H,4,7,19H2,1-3H3;1H
• InChIKey: LWJSGOMCMMDPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-{[2-(^2H₃)methyl(1,1,1-^2H₃)butan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-{[2-(^2H₃)methyl(1,1,1-^2H₃)butan-2-yl]amino}ethanol hydrochloride
• Synonyms: 4-Amino-3-chloro-α-[[(1,1-dimethylpropyl-d6)amino]methyl]-5-(trifluoromethyl)benzenemethanol Hydrochloride; Mapenterol-d6 Hydrochloride

Database IDs

• PubChem SID: 164228458
• PubChem CID: 71749904

CALCULATED PROPERTIES

• Acid pKa: 14.064592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.073467635
• LogD (pH = 7.4): 0.8027649
• Log P: 3.130709
• Molar Refractivity: 79.077 cm^3
• Polarizability: 29.494751 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M187002

A labelled related drug of Clenbuterol (C569998), a β-agonist which can be used as a growth promoter in farm animals.

REFERENCES

• Mosbach, K., et al.: Biotechnology, 14, 163 (1996)
• Rashid, B., et al.: J. Pharm. Biomed. Anal., 21, 635 (1996)
• Brambilla, G., et al.: Toxicol. Lett., 114, 47 (1996)