1-(4-amino-3,5-dichlorophenyl)-2-{[3-(2H3)methyl(3,4,4,4-2H4)butyl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 164829
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: c1(c(c(cc(c1)C(CNCCC(C)C)O)Cl)N)Cl.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNCCC(C)C.Cl
• InChI: InChI=1S/C13H20Cl2N2O.ClH/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9;/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3;1H
• InChIKey: HEVWUZFPJCXIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[3-(^2H₃)methyl(3,4,4,4-^2H₄)butyl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[3-(^2H₃)methyl(3,4,4,4-^2H₄)butyl]amino}ethanol hydrochloride
• Synonyms: 4-Amino-3,5-dichloro-α-[[(1,1-(dimethylbutyl-d7)amino]methyl]benzenemethanol Hydrochloride; Clenhexerol-d7 Hydrochloride

Database IDs

• PubChem SID: 162258963
• PubChem CID: 71314895

CALCULATED PROPERTIES

• Acid pKa: 14.063255
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30103576
• LogD (pH = 7.4): 0.6735192
• Log P: 2.8913412
• Molar Refractivity: 78.0007 cm^3
• Polarizability: 30.254534 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C572602

Labelled Clenhexerol (C572600). A classical β-adrenergic agonist in retina in interlaboratory study.

REFERENCES

• Horwitz, W., et al.: Anal. Chem., 54, 67 (1982)
• Gowik, P., et al.: Analyst, 125, 1103 (1982)