4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}(2H10)cyclohexan-1-ol

• ChemBase ID: 164826
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: C1(CCC(CC1)NCC(c1cc(c(c(c1)Cl)N)Cl)O)O
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC1CCC(CC1)O
• InChI: InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2
• InChIKey: DKFLKXDTRUWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}(^2H₁₀)cyclohexan-1-ol
• IUPAC Traditional name: 4-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}(^2H₁₀)cyclohexan-1-ol
• Synonyms: 4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl-d9)amino]methyl]benzenemethanol; 4-amino-3,5-dichloro-α-[[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]methyl]benzenemethanol; Clenbuterol-d9

Database IDs

• CAS Number: 129138-58-5
• PubChem SID: 162258960
• PubChem CID: 71314891

CALCULATED PROPERTIES

• Acid pKa: 14.035718
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4805537
• LogD (pH = 7.4): -0.3885179
• Log P: 1.6929752
• Molar Refractivity: 82.2622 cm^3
• Polarizability: 32.02192 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 112-115°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C570000

A β-Agonist which can be used as a growth promoter in farm animals.

REFERENCES

• van Rhijn, J.A., et al.: J. Chromatography, 619, 243 (1993,