Product Name

  • Name

    (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one

  • EINECS
  • CAS No. 870843-42-8
  • Article Data3
  • CAS DataBase
  • Density 1.195 g/cm3
  • Solubility
  • Melting Point
  • Formula C25H26FN3O2
  • Boiling Point 649.168 °C at 760 mmHg
  • Molecular Weight 419.499
  • Flash Point 346.405 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 870843-42-8 ((E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one)
  • Hazard Symbols
  • Synonyms (3E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one;(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one;
  • PSA 47.36000
  • LogP 5.03330

(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one Specification

The (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one, with the CAS registry number 870843-42-8, has the systematic name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C25H26FN3O2.

The characteristics of (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one are as followings: (1)ACD/LogP: 4.76; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 47.36 Å2; (7)Index of Refraction: 1.6; (8)Molar Refractivity: 120.091 cm3; (9)Molar Volume: 351.048 cm3; (10)Polarizability: 47.608×10-24cm3; (11)Surface Tension: 41.48 dyne/cm; (12)Density: 1.195 g/cm3; (13)Flash Point: 346.405 °C; (14)Enthalpy of Vaporization: 95.699 kJ/mol; (15)Boiling Point: 649.168 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(cc1)[C@@H](N4C(=O)\C(=C\c2cc(OC)c(cc2)n3cc(nc3)C)CCC4)C
(2)InChI: InChI=1/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
(3)InChIKey: PUOAETJYKQITMO-LANLRWRYBF

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