1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one; oxalic acid

• ChemBase ID: 166102
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: c1cccc(c1C(=O)CCc1ccccc1)OCC(CN)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(COc1ccccc1C(=O)CCc1ccccc1)O
• InChI: InChI=1S/C18H21NO3.C2H2O4/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14;3-1(4)2(5)6/h1-9,15,20H,10-13,19H2;(H,3,4)(H,5,6)
• InChIKey: UMGRCTLZIBOZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one; oxalic acid
• IUPAC Traditional name: 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-3-phenylpropan-1-one; oxalic acid
• Synonyms: N-Desalkylpropafenone Oxalate Salt; N-Despropylpropafenone Oxalate salt; N-Depropyl Propafenone Oxalate Salt

Database IDs

• CAS Number: 86383-21-3
• PubChem SID: 162260235
• PubChem CID: 45038847

CALCULATED PROPERTIES

• Acid pKa: 14.093327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70840406
• LogD (pH = 7.4): 0.5173123
• Log P: 2.2248118
• Molar Refractivity: 86.1592 cm^3
• Polarizability: 33.84996 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water (hot)
• Apperance: White Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D288660

A metabolite of Propafenone (P757500).