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[ CAS No. 1359072-90-4 ] {[proInfo.proName]}

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Chemical Structure| 1359072-90-4
Chemical Structure| 1359072-90-4
Structure of 1359072-90-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1359072-90-4 ]

CAS No. :1359072-90-4 MDL No. :MFCD28347727
Formula : C14H18N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIASXLAHWGMUJC-UHFFFAOYSA-N
M.W : 262.30 Pubchem ID :59833300
Synonyms :

Calculated chemistry of [ 1359072-90-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.44
TPSA : 49.85 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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.88 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 9.11 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.387 mg/ml ; 0.00148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.48

Safety of [ 1359072-90-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1359072-90-4 ]

* 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 [ 1359072-90-4 ]

[ 1359072-90-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 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.
  • 2
  • [ 1359072-90-4 ]
  • 1-(5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl)-3-(2,3-dichlorophenyl)urea [ No CAS ]
  • 3
  • [ 18158-16-2 ]
  • [ 74-88-4 ]
  • [ 1359072-90-4 ]
YieldReaction ConditionsOperation in experiment
96% 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
  • [ 1359072-90-4 ]
  • 1-(6-chloro-4-(3-cyclopropyl-1H-pyrazol-5-ylamino)quinazolin-2-yl)-4-methyl-1,4-diazepan-5-one [ No CAS ]
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