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[ CAS No. 1118-66-7 ] {[proInfo.proName]}

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Chemical Structure| 1118-66-7
Chemical Structure| 1118-66-7
Structure of 1118-66-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1118-66-7 ]

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Product Details of [ 1118-66-7 ]

CAS No. :1118-66-7 MDL No. :MFCD00043715
Formula : C5H9NO Boiling Point : -
Linear Structure Formula :CH3C(NH2)CHCOCH3 InChI Key :-
M.W : 99.13 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1118-66-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.58
TPSA : 43.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.66
Solubility : 21.7 mg/ml ; 0.219 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 12.4 mg/ml ; 0.125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.25
Solubility : 55.4 mg/ml ; 0.558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1118-66-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1118-66-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1118-66-7 ]

[ 1118-66-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1118-66-7 ]
  • [ 563-41-7 ]
  • [ 934-48-5 ]
  • 2
  • [ 1118-66-7 ]
  • [ 77771-02-9 ]
  • [ 50607-30-2 ]
  • 3-acetyl-4-(3-bromo-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro[1,6]naphthyridin-5(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% In ethanol; EXAMPLE 17 3-acetyl-4-(3-bromo-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro[1,6]naphthyridin-5(1H)-one The product from Example 1C (0.610 g, 5.40 mmol), 3-bromo-4-fluorobenzaldehyde (1.10 g, 5.40 mmol) and 2-amino-2-pentene-4-one (0.535 g, 5.40 mmol) in ethyl alcohol (25 mL) were stirred in a sealed tube at 80° C. for 12 hours. The reaction mixture was cooled to ambient temperature and filtered to provide the title compound as a white solid (2.05 g, 52percent yield). MS (APCI+) m/z 379 (M+H)+; 1H NMR (DMSO-d6) delta9.01 (s, 1H), 7.41 (dd, 1H, J=6.6, 1.8 Hz), 7.24 (dd, 1H, J=8.7, 8.7 Hz), 7.18 (ddd, 1H, J=7.2, 5.1, 2.1 Hz), 7.02 (d, 1H, J=1.8 Hz), 4.98 (s, 1H), 3.17-3.09 (m, 2H), 2.47-2.34 (m, 214),2.31 (s, 3H), 2.09 (s, 3H); Anal. Calcd for C17H16N2O2FBr: C, 53.84; H, 4.25; N, 7.39. Found: C, 53.74; H, 4.36; N, 7.50.
  • 3
  • [ 1118-66-7 ]
  • [ 51012-64-7 ]
  • [ 1419101-63-5 ]
YieldReaction ConditionsOperation in experiment
87% With boron trifluoride diethyl etherate; In dichloromethane; at 130℃; for 0.216667h;Microwave irradiation; General procedure: A substituted amino unsaturated ketone (2, 1 mmol) and boron trifluorid ediethyletherate (10 mol%) in dichloromethane (5 ml) were added to a solution of substituted phenacyl bromide (1, 1 mmol) and the mixture was irradiated with microwaves for 10-16 min at 130C (250 W). After completion of the reaction, asindicated by TLC analysis, the reaction mixture was poured on to crushed ice, neutralized with sodium bicarbonate, extracted with ethyl acetate, and the extract was concentrated by rotary evaporation. The residue was purified by silica gel column chromatography with hexane-EtOAc (7:3) as eluent to afford the pyrrole derivatives 3.
  • 4
  • [ 1118-66-7 ]
  • [ 93098-67-0 ]
  • [ 14208-35-6 ]
  • 5
  • [ 1118-66-7 ]
  • [ 6630-33-7 ]
  • [ 14208-35-6 ]
  • 6
  • [ 1118-66-7 ]
  • [ 26260-02-6 ]
  • [ 14208-35-6 ]
  • 7
  • [ 5381-20-4 ]
  • [ 1118-66-7 ]
  • [ 32249-35-7 ]
  • methyl 5-acetyl-4-(benzo[b]thiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate [ No CAS ]
  • dimethyl 4-(benzo[b]thiophen-3-yl)-2,6-dicyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% With acetic acid; In isopropyl alcohol; at 100℃; for 19h; A mixture of thianaphthene-3-carboxaldehyde (0.106 g, 0.65 mmol), <strong>[32249-35-7]methyl 3-cyclopropyl-3-oxopropanoate</strong> (0.071 g, 0.72 mmol) and 4-amino-3-penten-2-one (0.088 g, 0.61 mmol) and acetic acid (0.035 mL) in isopropylalcohol (1.5 mL) was heated to 100C and left to stir for 19 hours. The mixture was allowed to cool to RT and was then treated with saturated aqueous sodium bicarbonate solution (10 mL). The solid was filtered off, washed with water, dried and purified by column chromatography (4:1 hexane: ethyl acetate) affording a fine yellow solid (0.075 g, 44 %). 1H-NMR (400 MHz, DMSO-d6) δ = 0.76 (s, 2H), 0.96 (d, 2H), 2.12 (s, 3H), 2.33 (s, 3H), 2.69 (s, 1H), 3.58 (s, 3H), 5.43 (s, 1H), 7.15 (s, 1H), 7.31 (s, 1H), 7.38 (s, 1H), 7.90 (s, 2H), 8.05 (d, 1H). HPLC-MS: Rt 4.302 min, m/z 234.1 (MH+-133). (0600) A second reaction product was isolated by column chromatography: Example J1-a: Dimethyl 4-(benzo[b]thiophen-3-yl)-2,6-dicyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate (0601) 1H-NMR (400 MHz, DMSO-d6) δ = 0.56 (s, 2H), 0.82 (s, 2H), 0.90 (d, 2H), 1.04 (s, 2H), 2.56 (m, 2H), 3.55 (s, 5H), 5.37 (s, 1 H), 7.05 (s, 1 H), 7.11 (s 1 H), 7.32 (t, 1 H), 7.39 (t, 1H), 7.90 (d, 1 H), 7.98 (s, 1 H). HPLC-MS: Rt 4.935; m/z 276.1 (MH+).
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