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[ CAS No. 110102-86-8 ] {[proInfo.proName]}

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Chemical Structure| 110102-86-8
Chemical Structure| 110102-86-8
Structure of 110102-86-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 110102-86-8 ]

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Product Details of [ 110102-86-8 ]

CAS No. :110102-86-8 MDL No. :MFCD09744010
Formula : C7H8ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 157.60 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 110102-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 42.85
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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.565 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.53 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.555 mg/ml ; 0.00352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 110102-86-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110102-86-8 ]

* 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 [ 110102-86-8 ]

[ 110102-86-8 ] Synthesis Path-Downstream   1~5

  • 2
  • [ 110102-86-8 ]
  • [ 75-03-6 ]
  • 2-methyl-4-chloro-5-ethylaminophenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium bicarbonate; In ethanol; water; 2. 2-methyl-4-chloro-5-ethylaminophenol (novel compound) A mixture of 3 g of 4-chloro-2-methyl-5-aminophenol (0.016 mol), 2.6 g of ethyliodide (0.017 mol), 1.35 g of sodium hydrogen carbonate (0.016 mol) and 30 ml of ethanol was refluxed for 7 hours. After cooling and dilution with 50 ml of water, the solution was neutralized with a sodium hydrogen carbonate solution and then extracted three times with 50 ml of ethylacetate. The extract was dried over sodium sulfate and concentrated to dryness. The residue was recrystallized from toluene. Beige crystals melting at 205 C. were obtained.
  • 3
  • [ 110102-86-8 ]
  • [ 13790-39-1 ]
  • 4-chloro-5-((6,7-dimethoxyquinazolin-4-yl)amino)-2-methylphenol hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% In acetonitrile;Heating; General procedure: 4-Chloro-6,7-dimethoxyquinazoline 3 and the required nucleophile were heated in solvent either thermally or using microwave heating until no further reaction was observed. On cooling, the hydrochloride salt was isolated by filtration. Alternative isolation procedures were employed if precipitation did not occur. Additional purification by preparative HPLC or flash column chromatography was employed in some cases. Spectroscopic data for compounds 4 [13], 6-9 [14-16], 20-21 [13], 25 [13], 28 [17] and 30 [18] are in agreement with those reported in the literature. 5.1.1.18 4-Chloro-5-((6,7-dimethoxyquinazolin-4-yl)amino)-2-methylphenol hydrochloride (31) A mixture of 3 (142 mg, 0.63 mmol) and <strong>[110102-86-8]5-amino-4-chloro-2-methyl-phenol</strong> (100 mg, 0.63 mmol) in MeCN returned the crude product which was recrystallized from DCM/MeOH to afford 31 (215 mg, 89%) as an off-white solid. 1H NMR (300 MHz, DMSO-d6) δ 11.17 (br s, 1H), 9.99 (br s, 1H), 8.76 (s, 1H), 8.11 (br s, 1H), 7.25-7.36 (m, 2H), 6.91 (s, 1H), 4.01 (s, 3H), 3.99 (s, 3H), 2.18 (s, 3H).
  • 4
  • [ 110102-86-8 ]
  • [ 100-39-0 ]
  • 5-(benzyloxy)-2-chloro-4-methylaniline [ No CAS ]
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