2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethan-1-one hydrochloride

• ChemBase ID: 166203
• Molecular Formular: C26H30ClNO2
• Molecular Mass: 423.9749
• Monoisotopic Mass: 423.19650689
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)c1ccccc1)OCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1)CC.Cl
• InChI: InChI=1S/C26H29NO2.ClH/c1-3-27(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(28)23-13-9-6-10-14-23;/h5-18,25H,3-4,19-20H2,1-2H3;1H
• InChIKey: UKHRUBHFPWFPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-{4-[2-(diethylamino)ethoxy]phenyl}-1,2-diphenylethanone hydrochloride
• Synonyms: 2-[4-[2-(Diethylamino)ethoxy]phenyl]-1,2-diphenylethanone Hydrochloride; 2-[p-[2-(Diethylamino)ethoxy]phenyl]-2-phenylacetophenone Hydrochloride; Deschloro-1,2-dihydro-2-oxo Clomiphene Hydrochloride Salt

Database IDs

• CAS Number: 5635-70-1
• PubChem SID: 162260336
• PubChem CID: 71315617

CALCULATED PROPERTIES

• Acid pKa: 19.398254
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6478603
• LogD (pH = 7.4): 4.3743405
• Log P: 5.6166124
• Molar Refractivity: 119.8317 cm^3
• Polarizability: 46.5679 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 194-196°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D289040

An impurity of Clomiphene (C587025).

REFERENCES

• Slegel, P. et al.: Adv. Mass Spec., 14, D013400 (1998)