4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-methylphenol

• ChemBase ID: 165724
• Molecular Formular: C25H37NO3
• Molecular Mass: 399.56618
• Monoisotopic Mass: 399.27734405
• SMILES: c1c(c(ccc1C(CNCCCCCCOCCCCc1ccccc1)O)O)C
• Canonical SMILES: OC(c1ccc(c(c1)C)O)CNCCCCCCOCCCCc1ccccc1
• InChI: InChI=1S/C25H37NO3/c1-21-19-23(14-15-24(21)27)25(28)20-26-16-8-2-3-9-17-29-18-10-7-13-22-11-5-4-6-12-22/h4-6,11-12,14-15,19,25-28H,2-3,7-10,13,16-18,20H2,1H3
• InChIKey: CRLOZJFZHGTJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-methylphenol
• IUPAC Traditional name: 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-methylphenol
• Synonyms: 4-Hydroxy-3-methyl-α-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1-benzenemethanol; Salmeterol EP Impurity F; 3-De(hydroxymethyl)-3-methyl Salmeterol

Database IDs

• PubChem SID: 162259857
• PubChem CID: 71315361

CALCULATED PROPERTIES

• Acid pKa: 10.080731
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2367132
• LogD (pH = 7.4): 3.1808808
• Log P: 4.8813963
• Molar Refractivity: 120.6157 cm^3
• Polarizability: 47.17047 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230650

3-De(hydroxymethyl)-3-methyl Salmeterol is an impurity of the β2-Adrenergic agonist Salmeterol (S090100).