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[ CAS No. 15987-50-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15987-50-5
Chemical Structure| 15987-50-5
Chemical Structure| 15987-50-5
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Product Details of [ 15987-50-5 ]

CAS No. :15987-50-5 MDL No. :MFCD00456134
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :GYIYVTGAOWHWRI-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :204232
Synonyms :

Calculated chemistry of [ 15987-50-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.79
TPSA : 29.1 Ų

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.82 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 6.78 mg/ml ; 0.042 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0592 mg/ml ; 0.000367 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 15987-50-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15987-50-5 ]

* 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 [ 15987-50-5 ]

[ 15987-50-5 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 15987-50-5 ]
  • [ 98-59-9 ]
  • [ 15299-53-3 ]
YieldReaction ConditionsOperation in experiment
With 1,4-dioxane; lithium aluminium tetrahydride; diethyl ether Reaktion ueber zwei Stufen;
  • 2
  • [ 2184-00-1 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
With 1,4-dioxane; lithium aluminium tetrahydride; diethyl ether
  • 3
  • [ 861512-56-3 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
Erhitzen im Vakuum;
  • 4
  • 3,4-dihydro-1<i>H</i>-naphthalen-2-one-[<i>O</i>-(toluene-4-sulfonyl)-oxime ] [ No CAS ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
With methanol at 100℃; unter Druck;
  • 5
  • [ 530-93-8 ]
  • [ 17724-38-8 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogen azide; chloroform; sulfuric acid at 40℃;
  • 6
  • [ 15987-50-5 ]
  • [ 74-88-4 ]
  • [ 74938-33-3 ]
YieldReaction ConditionsOperation in experiment
84% With sodium hydride In tetrahydrofuran; N,N-dimethyl-formamide at 50℃; for 2.5h;
  • 7
  • [ 15987-50-5 ]
  • [ 74-88-4 ]
  • [ 74938-33-3 ]
  • [ 73644-95-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride In tetrahydrofuran; N,N-dimethyl-formamide at 50℃; for 2.5h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
  • 8
  • methyl 2-(2-(tert-butoxycarbonylamino)ethyl)phenylacetate [ No CAS ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid 1) THF, r.t., 12 h, 2) toluene, reflux, 16 h; Yield given. Multistep reaction;
  • 9
  • [ 15987-50-5 ]
  • [ 75-36-5 ]
  • 8-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With aluminium trichloride In 1,2-dichloro-ethane Heating;
  • 10
  • [ 15987-50-5 ]
  • [ 625-36-5 ]
  • 8-(3-chloro-1-oxopropyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With aluminium trichloride In 1,2-dichloro-ethane Heating;
YieldReaction ConditionsOperation in experiment
Rk. mit 1. NaH in sd. Toluol 2. 3-Dimethylamino-propylchlorid Bildung 1,3-Bis-(3-dimethylamino-propyl)-2,3,4,5-tetrahydro-1H-benzazepinon-(2);
Rk. mit 1. NaH, KI, in DMF 2. 3-Dimethylamino-propylchlorid Bildung 3-(3-dimethylamino-propyl)-2,3,4,5-tetrahydro-1H-3-benzazepinon-(2);
Rk. mit LiAlH4, in Diglyme Bildung 2-Hydroxy-2,3,4,5-1H-3-benzazepin u. 2,3,4,5-Tetrahydro-1H-3-benzazepin;
YieldReaction ConditionsOperation in experiment
N-Chloracetyl-phenethylamin 1. wfr. AlCl3, 140grad, 16 h 2. wss. HCl;
2-Oxo-2,3-dihydro-1H-3-benzazepin, H2, Pd/C, in Essigsaeure;
(XXI), hν;
1H-2-Oxo-2,3-dihydro-benzazepin-(3) (XII), katalyt. Hydrier., (an ?);
β-Tetralon, NaN3, konz. H2SO4, AcOH;
β-Tetralon, NaN3, CHCl3, konz. H2SO4, nach chromatograph. Treunung;

  • 13
  • [ 7647-01-0 ]
  • [ 15987-50-5 ]
  • [ 861512-56-3 ]
  • 14
  • [ 15987-50-5 ]
  • [ 64-17-5 ]
  • 2-(2-amino-ethyl)-phenethyl alcohol [ No CAS ]
  • 15
  • [ 32909-74-3 ]
  • methyl [2-(2-aminoethyl)phenyl]acetate [ No CAS ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
1: 49% 2: 40% With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran; methanol at 20℃; for 12h;
  • 16
  • [ 147410-32-0 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: 1) CF3COOH / 1) THF, r.t., 12 h, 2) toluene, reflux, 16 h
  • 17
  • [ 7500-54-1 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 295 °C / 30 Torr 2: dioxane; lithium alanate; diethyl ether
  • 18
  • [2-(2-benzoylamino-ethyl)-phenyl]-acetonitrile [ No CAS ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: concentrated hydrochloric acid / 115 °C / im Rohr 2: Erhitzen im Vakuum
  • 19
  • [ 15987-50-5 ]
  • [ 109-70-6 ]
  • [ 92460-19-0 ]
YieldReaction ConditionsOperation in experiment
13.4% 113.a (a) (a) 1-[1,3,4,5-Tetrahydro-2H-3-benzazepin-2-on-3-yl]-3-chloro-propane This compound was prepared analogous to Example 111(a) by reacting 1,3,4,5-tetrahydro-2H-3-benzazepin-2-one with 1-bromo-3-chloro-propane. Yield: 13.4% of theory. IR-spectrum (methylene chloride): 1,660 cm-1 (CO).
  • 20
  • [ 112725-03-8 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
In ethanol; dichloromethane N.b (b) (b) 1,3,4,5-Tetrahydro-2H-3-benzazepin-2-one 54.0 gm (0.373 mol) of N-(2-phenyl-ethyl)-1-chloroacetamide were mixed with 73.8 gm (0.55 ml) of aluminum chloride, and the mixture was stirred for 13 hours at 130-140° C. After the aluminum chloride had been destroyed with ice water, the product was extracted with methylene chloride, the extract was washed with water, dried over magnesium sulfate and concentrated by evaporation in vacuo, and the residue was purified by chromatography on silica gel, using methylene chloride plus 3% ethanol as the eluant. Yield: 6.22 gm (14.1% of theory). Melting point: 158-160° C.
  • 21
  • [ 530-93-8 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
70% With trimethylsilylazide; iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 0.766667h;
With sodium azide In methanesulfonic acid at 20℃; for 2h; Cooling with ice; Inert atmosphere;
  • 23
  • [ 19301-09-8 ]
  • [ 15987-50-5 ]
YieldReaction ConditionsOperation in experiment
With palladium on activated charcoal; hydrogen In acetic acid
  • 24
  • [ 15987-50-5 ]
  • [ 106-38-7 ]
  • C17H17NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With C22H22I2N4Pd; sodium t-butanolate In toluene at 120℃; for 16h; Inert atmosphere; Sealed tube;
  • 25
  • [ 108-86-1 ]
  • [ 15987-50-5 ]
  • [ 4048-78-6 ]
YieldReaction ConditionsOperation in experiment
76% With C22H22I2N4Pd; sodium t-butanolate In toluene at 120℃; for 16h; Inert atmosphere; Sealed tube;
  • 26
  • [ 104-92-7 ]
  • [ 15987-50-5 ]
  • C17H17NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With C22H22I2N4Pd; sodium t-butanolate In toluene at 120℃; for 16h; Inert atmosphere; Sealed tube;
  • 27
  • [ 15987-50-5 ]
  • [ 33513-42-7 ]
  • [ 74938-33-3 ]
YieldReaction ConditionsOperation in experiment
50% With C34H34I2N6Pd; sodium t-butanolate In 1,4-dioxane at 120℃; for 16h; Inert atmosphere;
  • 28
  • [ 530-93-8 ]
  • [ 17724-38-8 ]
  • [ 15987-50-5 ]
  • 4,5,10,11-tetrahydrobenzo[e]tetrazolo[1,5-a][1,3]diazocine [ No CAS ]
  • 4,5,6,11-tetrahydrobenzo[f ]tetrazolo[1,5-a][1,3]diazocine [ No CAS ]
  • 5,6-dihydro-11H-tetrazolo<1,5-b>-3-benzazepine [ No CAS ]
  • [ 126426-13-9 ]
YieldReaction ConditionsOperation in experiment
With trifluorormethanesulfonic acid; trimethylsilylazide at 20℃; for 22h; Inert atmosphere; Sealed tube;
  • 29
  • [ 15987-50-5 ]
  • C16H19NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dmap / dichloromethane / 0 - 20 °C / Inert atmosphere 2: tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate / toluene / 80 °C / Inert atmosphere
  • 30
  • [ 15987-50-5 ]
  • 1-methylene-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dmap / dichloromethane / 0 - 20 °C / Inert atmosphere 2: tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate / toluene / 80 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 1 h / Inert atmosphere
  • 31
  • [ 15987-50-5 ]
  • (R)-1-methyl-1,3,4,5-tetrahydro-2H-benzo[d]azepine-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: dmap / dichloromethane / 0 - 20 °C / Inert atmosphere 2: tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate / toluene / 80 °C / Inert atmosphere 3: trifluoroacetic acid / dichloromethane / 1 h / Inert atmosphere 4: hydrogen; C60H72IrNO3P(1+)*C32H12BF24(1-) / toluene / 24 h / 24 °C / 30402 Torr / Autoclave
  • 32
  • [ 15987-50-5 ]
  • [ 24424-99-5 ]
  • C15H19NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap In dichloromethane at 0 - 20℃; Inert atmosphere;
Same Skeleton Products
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