3-(morpholin-4-yl)-1-(naphthalen-2-yl)propan-1-one

• ChemBase ID: 246230
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1(C(=O)CCN2CCOCC2)cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)CCN1CCOCC1
• InChI: InChI=1S/C17H19NO2/c19-17(7-8-18-9-11-20-12-10-18)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2
• InChIKey: MHCQWVUOAKFZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-1-(naphthalen-2-yl)propan-1-one
• IUPAC Traditional name: 3-(morpholin-4-yl)-1-(naphthalen-2-yl)propan-1-one
• Synonyms: 3-(morpholin-4-yl)-1-(naphthalen-2-yl)propan-1-one

Database IDs

• MDL Number: MFCD23144256
• PubChem SID: 164302140
• PubChem CID: 2807050

CALCULATED PROPERTIES

• Acid pKa: 15.629807
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.565067
• LogD (pH = 7.4): 2.3970006
• Log P: 2.4303808
• Molar Refractivity: 80.1139 cm^3
• Polarizability: 32.313374 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%