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[ CAS No. 95-84-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95-84-1
Chemical Structure| 95-84-1
Structure of 95-84-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 95-84-1 ]

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Product Details of [ 95-84-1 ]

CAS No. :95-84-1 MDL No. :MFCD00007699
Formula : C7H9NO Boiling Point : -
Linear Structure Formula :(HO)C6H3(CH3)(NH2) InChI Key :ZMXYNJXDULEQCK-UHFFFAOYSA-N
M.W : 123.15 Pubchem ID :7264
Synonyms :

Calculated chemistry of [ 95-84-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.84
TPSA : 46.25 ?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 : Yes
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 1.83 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 2.31 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.8
Solubility : 1.93 mg/ml ; 0.0157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 95-84-1 ]

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 [ 95-84-1 ]

* 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 [ 95-84-1 ]

[ 95-84-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 4488-40-8 ]
  • [ 95-84-1 ]
  • [ 52823-80-0 ]
  • 2
  • [ 50995-48-7 ]
  • [ 95-84-1 ]
  • [ 112249-77-1 ]
  • 3
  • [ 792-74-5 ]
  • [ 95-84-1 ]
  • C28H20N2O2 [ No CAS ]
  • 4
  • [ 792-74-5 ]
  • [ 95-84-1 ]
  • biphenyl-4,4'-dicarboxylic acid bis-[(2-hydroxy-5-methyl-phenyl)-amide] [ No CAS ]
  • 5
  • [ 42926-52-3 ]
  • [ 95-84-1 ]
  • 2-ethoxy-<i>N</i>-(2-hydroxy-5-methyl-phenyl)-benzamide [ No CAS ]
  • 6
  • [ 201230-82-2 ]
  • [ 38573-88-5 ]
  • [ 95-84-1 ]
  • 4-fluoro-8-methyldibenzo[b,f][1,4]oxazepin-11(10H)-one [ No CAS ]
  • 7
  • [ 95-84-1 ]
  • [ 99970-84-0 ]
  • C26H22N4O2 [ No CAS ]
  • 8
  • [ 17282-03-0 ]
  • [ 201230-82-2 ]
  • [ 95-84-1 ]
  • 3,8-dimethylbenzo[b]pyrido[3,2-f ][1,4]oxazepin-5(6H)-one [ No CAS ]
  • 9
  • [ 60456-77-1 ]
  • [ 95-84-1 ]
  • [ 881-60-7 ]
  • 10
  • [ 78-75-1 ]
  • [ 95-84-1 ]
  • [ 24033-49-6 ]
  • 11
  • [ 18362-64-6 ]
  • [ 95-84-1 ]
  • 2-isopropyl-5-methylbenzo[d]oxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With montmorillonite KSF clay; In acetonitrile; at 90℃; for 14h;Green chemistry; General procedure: The catalyst (100 mg) was added to a mixture of 1,3-diketone 2 (1.1 mmol) and o-aminophenol 1a or o-aminothiophenol 1b (1.0 mmol). The mixture was stirred at 90 C in the presence of 10 mL acetonitrile. The progress of the reaction was monitored by TLC using ethyl acetate and hexane as eluent. After complete conversion, the reaction mixture was filtered, the catalyst was washed, and the solvent was removed under reduced pressure. The crude material was purified by column chromatography or recrystallization to afford the pure product 3a/b.
  • 12
  • [ 15226-74-1 ]
  • [ 57310-39-1 ]
  • [ 95-84-1 ]
  • 2, 8-dimethyldibenzo[b,f][1,4]oxazepin-11(10H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With palladium diacetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In N,N-dimethyl-formamide; at 150℃; for 16h;Sealed tube; Inert atmosphere; General procedure: A sealed tube equipped with a magnetic stir bar was charged with the corresponding 1-bromo -2-fluoro (or chloro) benzene/ 1-fluoro-2-iodobenzene (1 mmol), amino phenol (1 mmol), Pd(OAc)2 (5 mol%), xantphos (5 mol%) and DBU (2.5 mmol). The tube was purged with argon. Then DMF (10 V) was added followed by the addition of Co2(CO)8 (0.25 mmol). The tube was closed with seal plug instantly. The reaction tube was placed in a pre heated oil bath at 150 0C for 16 h. On completion, the reaction mixture was cooled to room temperature, added water and ethyl acetate (1:1). Precipitated solid was filtered through a Celite bed. The bed was washed thoroughly with ethyl acetate. Organic layer was separated. Aqueous layer extracted with EtOAc. The combined organic layers were washed with water, brine, dried over anhydrous sodium sulphate. Organic layer was concentrated under reduced pressure and purified by flash column chromatography on silica gel (230-400 mesh) with ethyl acetate and petroleum ether as eluent to afford the corresponding dibenzoxazepinones.
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