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[ CAS No. 6201-65-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6201-65-6
Chemical Structure| 6201-65-6
Structure of 6201-65-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6201-65-6 ]

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Product Details of [ 6201-65-6 ]

CAS No. :6201-65-6 MDL No. :MFCD06658175
Formula : C6H5ClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SWZVJOLLQTWFCW-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :80331
Synonyms :

Calculated chemistry of [ 6201-65-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.5
TPSA : 40.46 ?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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.574 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.675 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.09 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 6201-65-6 ]

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

Application In Synthesis of [ 6201-65-6 ]

* 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 [ 6201-65-6 ]

[ 6201-65-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6201-65-6 ]
  • [ 77-78-1 ]
  • [ 7051-15-2 ]
  • 2
  • [ 6201-65-6 ]
  • [ 74-88-4 ]
  • [ 7051-15-2 ]
YieldReaction ConditionsOperation in experiment
88% With potassium carbonate; In acetone; for 16.0h;Reflux; Inert atmosphere; General procedure: Similar to the procedure by An et al. [1], to a solution of the catechol (13), resorcinol (8 or 14), or hydroquinone (crude 16, cf. below, or 18) (1.0 equiv) in acetone (0.1 M), potassium carbonate (5.0 equiv) was added and the mixture was stirred for 10 min. Methyl iodide (2.6 equiv) was added and the reaction mixture was stirred under reflux for 16 h. After cooling to room temperature water was added and the mixture was extracted three times with diethyl ether. The combined organic extracts were dried over MgSO4 and concentrated in vacuo. The residue was purified by column chromatography on silica gel to afford the pure compounds 4c (from 8), 10b (from 13), 10h (from 14), 10i (from crude 16), and 10k (from 18). 2-Chloro-1,3-dimethoxybenzene (4c): Pale yellow solid (76 mg, 0.44 mmol, 88%). TLC (hexane/ethyl acetate 10:1) Rf 0.38; IR (ATR) 3011 (w), 2966 (w), 2947 (w), 2840 (w), 1594 (m), 1472 (m), 1435 (m), 1299 (m), 1253 (m), 1191 (w), 1174 (w), 1099 (m), 1053 (m), 1025 (m), 849 (w), 764 (m), 709 (m), 654 (m), 597 (m); UV-vis lambdamax (log epsilon) 280 (3.08), 274 (3.10), 230 (3.79) nm.
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