(2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 51748
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: C(=C\N(C)C)/C(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(/C=C/C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C15H15NO/c1-16(2)10-9-15(17)14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,1-2H3/b10-9+
• InChIKey: IUVYDBZSZDZCMG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: (E)-3-(Dimethylamino)-1-(2-naphthyl)-2-propen-1-one; (E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one

Database IDs

• CAS Number: 138716-23-1
• MDL Number: MFCD00179142
• PubChem SID: 162056511
• PubChem CID: 5375885

CALCULATED PROPERTIES

• Acid pKa: 17.32854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1486506
• LogD (pH = 7.4): 2.84229
• Log P: 2.864698
• Molar Refractivity: 71.2632 cm^3
• Polarizability: 28.08319 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 120 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%