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[ CAS No. 172314-56-6 ] {[proInfo.proName]}

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Chemical Structure| 172314-56-6
Chemical Structure| 172314-56-6
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Product Details of [ 172314-56-6 ]

CAS No. :172314-56-6 MDL No. :MFCD09054767
Formula : C6H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :AFXBHHCUPRNJEL-UHFFFAOYSA-N
M.W : 128.17 Pubchem ID :18506889
Synonyms :

Calculated chemistry of [ 172314-56-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.57
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : -1.32
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : -0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.0
Solubility : 127.0 mg/ml ; 0.989 mol/l
Class : Very soluble
Log S (Ali) : 0.81
Solubility : 823.0 mg/ml ; 6.42 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.89
Solubility : 16.4 mg/ml ; 0.128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 172314-56-6 ]

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

Application In Synthesis of [ 172314-56-6 ]

* 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 [ 172314-56-6 ]

[ 172314-56-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ CAS Unavailable ]
  • [ 172314-56-6 ]
  • [ 873959-84-3 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Stage #1: 3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydro-3H-pyrazolo[5,1-c][1,4]benzoxazin-3-yl)propanal; 4-methyl-1,4-diazepan-5-one With sodium tris(acetoxy)borohydride; triethylamine In tetrahydrofuran; 1,2-dichloro-ethane at 20℃; Stage #2: racemate resolution on the Chiracel OD column; Further stages.;
  • 2
  • [ 172314-56-6 ]
  • [ 890926-64-4 ]
  • [ 890924-28-4 ]
YieldReaction ConditionsOperation in experiment
41 mg With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 27h; General Procedure B: Amide formation exemplified by 1-(5-tert-Butyl-3-(1,1-dioxothiomorpholine-4-carbonyl)thiophen-2-yl)-3-(naphthalen-1-yl)urea (13a) General procedure: To a vial containing a solution of urea acid, 8a, (369.7 mg, 1 mmol), EDCI (230.8 mg, 1.2 mmol) and HOBt (147.6 mg, 1.1 mmol) in 1:1 DCM:N,N-dimethylformamide (DMF; 10 mL) was added 1,1-dioxothiomorpholine (133.1 mg, 1 mmol). The vial was capped, and the solution was stirred at room temperature for 27 h. The reaction mixture was diluted with EtOAc and washed with water (x3) and brine (x1). The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated under vacuum. Purification by silica flash column using 97:3 DCM:MeOH gave 401.0 mg (82%) of 13a as a white solid.
  • 3
  • [ 1359072-90-4 ]
  • 4-methyl-1,4-diazepan-5-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; Step 1: To a solution of benzyl 5-oxo-1,4-diazepane-1-carboxylate (2.06 g, 8.3 mmol) in THF (12mL) at 0 C was added NaH (0.4 g, 10 mmol, 60% dispersion in mineral oil) and the mixture was stirred at 0 C. After 15 min, MeI (2.36 g, 16.6 mmol) was added and the mixture was stirred at 0 C and monitored by LC/MS. After 1 hour, the reaction was quenched by addition of NaHCO3 and the mixture was extracted with DCM. The organic layers were dried over Na2SO4 and solvent was removed to give 2.1 g (96%) of alkylated product.Step 2: To a solution of the above product (2.1 g, 8 mmol) in MeOH (5 mL) was added Pd/C (400 mg, 10%) and the reaction mixture was stirred at r.t. under hydrogen. After completion of the reaction, the mixture was filtered through celite. Solvent was removed under vacuum to give 0.82 g (80%) of 4-methyl-1,4-diazepan-5-one.
  • 4
  • [ 18158-16-2 ]
  • 4-methyl-1,4-diazepan-5-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.25 h / 0 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C
  • 5
  • [ 172314-56-6 ]
  • [ 3612-20-2 ]
  • [ 1391602-67-7 ]
YieldReaction ConditionsOperation in experiment
56% Stage #1: 4-methyl-1,4-diazepan-5-one; 1-phenylmethyl-4-piperidone With acetic acid In dichloromethane at 20℃; for 1h; Stage #2: With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; Cooling with ice; Stage #3: With water; potassium carbonate In dichloromethane for 0.75h; 4.1.9.1 A mixture of 6.04 g 1-benzyl-4-piperidone and 4.3 g 4-methyl-1 ,4-diazepan-5-one in 150 ml dichloromethane was treated with glacial acetic acid to obtain a pH 5 (-3.7 ml). The mixture was stirred for 1 h at ambient temperature, then cooled with an ice bath and treated with 9.54 g sodium triacetoxy borohydride (in portions). The reaction mixture was stirred at ambient temperature overnight. 400 ml 30% aqueous potassium carbonate solution were added dropwise to the reaction mixture over a period of 45 min until pH 8 was reached. The aqueous layer was extracted with 200 ml dichloromethane (3x). The combined organic layers were dried with magnesium sulfate and evaporated. The residue was dissolved in 100 ml methanol and acidified with 1.25N hydrochloric acid in methanol. The resulting precipitate was filtered, washed with 30 ml methanol and 50 ml diisopropyl ether and dried.Yield: 7 g I.35 (56% of theory) Analysis: [M+H]+ = 302
56% Stage #1: 4-methyl-1,4-diazepan-5-one; 1-phenylmethyl-4-piperidone With acetic acid In dichloromethane at 20℃; for 1h; Stage #2: With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; 4.1.9.1 Step 1 A mixture of 6.04 g 1-benzyl-4-piperidone and 4.3 g 4-methyl-1,4-diazepan-5-one in 150 ml dichloromethane was treated with glacial acetic acid to obtain a pH 5 (˜3.7 ml). The mixture was stirred for 1 h at ambient temperature, then cooled with an ice bath and treated with 9.54 g sodium triacetoxy borohydride (in portions). The reaction mixture was stirred at ambient temperature overnight. 400 ml 30% aqueous potassium carbonate solution were added dropwise to the reaction mixture over a period of 45 min until pH 8 was reached. The aqueous layer was extracted with 200 ml dichloromethane (3×). The combined organic layers were dried with magnesium sulfate and evaporated. The residue was dissolved in 100 ml methanol and acidified with 1.25N hydrochloric acid in methanol. The resulting precipitate was filtered, washed with 30 ml methanol and 50 ml diisopropyl ether and dried. [0256] Yield: 7 g I.35 (56% of theory) Analysis: [M+H]+=302
  • 6
  • [ 172314-56-6 ]
  • [ 3612-20-2 ]
  • [ 1391602-68-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: acetic acid / dichloromethane / 1 h / 20 °C / pH 5 1.2: 20 °C / Cooling with ice 1.3: 0.75 h / pH 8 2.1: hydrogen / palladium 10% on activated carbon / water; methanol / 1.5 h / 50 °C
  • 8
  • [ 172314-56-6 ]
  • [ 2170143-74-3 ]
  • [ 2170144-67-7 ]
YieldReaction ConditionsOperation in experiment
350 mg With triethylamine In N,N-dimethyl-formamide at 20℃; for 1h; 109.1 Step 1: 2-Chloro-4-cyclopropyl-6-(4-methyl-5-oxo-1,4-diazepan-1-yl)pyridine-3,5- dicarbonitrile To a solution of 2,6-dichloro-4-cyclopro le (synthesis described in example 4, step 2, 300 mg, 1.260 mmol) in N,N-dimethylformamide (10 mL) was added 4-methyl-1,4-diazepan-5-one (162 mg, 1.260 mmol) and triethylamine (0.176 mL, 1.260 mmol) . The reaction mixture was stirred at room temperature for 1 hour. Water was added to the reaction, the solid was filtered and dried to give 2-chloro-4-cyclopropyl-6-(4- methyl-5-oxo-1,4-diazepan-1-yl)pyridine-3,5-dicarbonitrile (350 mg) as a solid. LCMS m/z = 329.8 [M+H]+.
  • 9
  • [ 172314-56-6 ]
  • [ 2770899-11-9 ]
  • [ 2770898-48-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 70 °C / Inert atmosphere 2: sodium hydroxide / water; 1,4-dioxane / 100 °C
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