(1E)-1-(dimethylamino)-4-(pyridin-3-yloxy)pent-1-en-3-one

• ChemBase ID: 40448
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=C\N(C)C)/C(=O)C(Oc1cnccc1)C
• Canonical SMILES: CN(/C=C/C(=O)C(Oc1cccnc1)C)C
• InChI: InChI=1S/C12H16N2O2/c1-10(12(15)6-8-14(2)3)16-11-5-4-7-13-9-11/h4-10H,1-3H3/b8-6+
• InChIKey: SCXDZZBYICSCAT-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(dimethylamino)-4-(pyridin-3-yloxy)pent-1-en-3-one
• IUPAC Traditional name: (1E)-1-(dimethylamino)-4-(pyridin-3-yloxy)pent-1-en-3-one
• Synonyms: 1-(Dimethylamino)-4-(3-pyridinyloxy)-1-penten-3-one

Database IDs

• MDL Number: MFCD08056611
• PubChem SID: 162045211
• PubChem CID: 18525984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32855275
• LogD (pH = 7.4): 1.2788384
• Log P: 1.3186032
• Molar Refractivity: 62.8461 cm^3
• Polarizability: 23.964329 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104 °C; 101-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%