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[ CAS No. 944356-53-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 944356-53-0
Chemical Structure| 944356-53-0
Chemical Structure| 944356-53-0
Structure of 944356-53-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 944356-53-0 ]

CAS No. :944356-53-0 MDL No. :MFCD19374518
Formula : C10H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :HOZBUSLWBZQCSC-UHFFFAOYSA-N
M.W : 163.22 Pubchem ID :20571244
Synonyms :

Calculated chemistry of [ 944356-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.99
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.31 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.556 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.051 mg/ml ; 0.000313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 944356-53-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 944356-53-0 ]

* 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 [ 944356-53-0 ]

[ 944356-53-0 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
The following are listed as examples of compounds of the formula III: ... 3-phenyl-6-methyl-benzomorpholine, 7-methyl-benzomorpholine, 6-methyl-benzomorpholine, 8-methyl-benzomorpholine, 6-chloro-benzomorpholine, 6-methoxy-benzomorpholine, 7-chloro-benzomorpholine, 7-methoxy-benzomorpholine, 6,8-dimethyl-benzomorpholine, 6,7-dimethyl-benzomorpholine, 3-methyl-benzomorpholine, 3-ethyl-benzomorpholine, 3-ethyl-6-methyl-benzomorpholine, 3-propyl-benzomorpholine, 3-[p-methyl]-phenyl-benzomorpholine, 3-[p-chloro]-phenyl-7-methyl-benzomorpholine, ...
  • 2
  • [ 944356-53-0 ]
  • [ 26367-48-6 ]
  • (E)-4-(6,8-dimethyl-2,3-dihydrobenzo[1,4]oxazin-4-yl)-4-oxo-2-butenoic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine In ethyl acetate at 1 - 40℃; for 120h; 85.2 step 2 Production of (E)-4-(6,8-dimethyl-2,3-dihydrobenzo[1,4]oxazin-4-yl)-4-oxo-2-butenoic acid ethyl ester 6,8-Dimethyl-3,4-dihydro-2H-benzo[1,4]oxazine (208 mg) was dissolved in ethyl acetate (4 mL), and pyridine (0.155 mL) and (E)-3-chlorocarbonyl acrylic acid ethyl ester (311 mg) obtained in step 1 of Example 36 were added. After stirring at room temperature for 5 days, the reaction mixture was washed successively with water and saturated brine, and dried over anhydrous sodium sulfate. The solvent was evaporated, and the obtained residue was purified by silica gel chromatography (n-hexane-ethyl acetate=4:1) to give the title compound (312 mg) as a colorless oil.
  • 3
  • [ 944355-89-9 ]
  • [ 944356-53-0 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-isopropyl-6,8-dimethyl-4H-benzo[1,4]oxazin-3-one With borane-THF In tetrahydrofuran for 1h; Heating / reflux; Stage #2: With hydrogenchloride; water In tetrahydrofuran at 50℃; for 1h; 85.1 step 1 Production of 6,8-dimethyl-3,4-dihydro-2H-benzo[1,4]oxazine 6,8-Dimethyl-4H-benzo[1,4]oxazin-3-one (266 mg) obtained in step 2 of Example 82 was dissolved in tetrahydrofuran (5 mL), and a borane-tetrahydrofuran complex (1.0 M tetrahydrofuran, solution, 2.25 mL) was added. After heating under reflux for 1 hr, 1N hydrochloric acid was added to the reaction mixture, and the mixture was further stirred with heating at 50° C. for 1 hr. Water and ethyl acetate were added to the reaction mixture, and the mixture was extracted with ethyl acetate. The obtained ethyl acetate layer was washed with saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated, and the obtained residue was purified by silica gel chromatography (n-hexane-ethyl acetate=5:1) to give the title compound (213 mg) as a yellow oil.
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[ 944356-53-0 ]

Oxazines

Chemical Structure| 24033-49-6

[ 24033-49-6 ]

2H-1,4-benzoxazine, 3,4-dihydro-3,6-dimethyl-

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