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[ CAS No. 91270-69-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 91270-69-8
Chemical Structure| 91270-69-8
Structure of 91270-69-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 91270-69-8 ]

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Product Citations

Product Details of [ 91270-69-8 ]

CAS No. :91270-69-8 MDL No. :MFCD17012439
Formula : C10H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :STJXOXMPODAEAK-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :13215711
Synonyms :

Calculated chemistry of [ 91270-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.67
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0422 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.186 mg/ml ; 0.000834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0098 mg/ml ; 0.000044 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 91270-69-8 ]

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 [ 91270-69-8 ]

* 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 [ 91270-69-8 ]

[ 91270-69-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 871888-40-3 ]
  • [ 91270-69-8 ]
  • [ 15719-64-9 ]
  • 2
  • [ 91270-69-8 ]
  • [ 102878-44-4 ]
  • 3
  • [ 88-14-2 ]
  • [ 90500-15-5 ]
  • [ 91270-69-8 ]
  • [ 91270-68-7 ]
  • 4
  • [ 477907-60-1 ]
  • [ 91270-69-8 ]
  • [ 91270-68-7 ]
  • 5
  • [ 91270-69-8 ]
  • [ 77-78-1 ]
  • [ 33295-53-3 ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate;tetrabutylammomium bromide; In acetonitrile; for 2.75h;Heating / reflux; Preparation of 7-Bromo-1-methoxynaphthalene. [CHEMMOL-00140] [0466] A slurry of <strong>[91270-69-8]7-bromo-1-naphthol</strong> (8.89 g, 39.9 mmol), potassium carbonate (8.26 g, 59.8 mmol), dimethyl sulfate (5.66 mL, 59.8 mmol) and tetrabutylammonium bromide (0.085 g, 0.264 mmol) in acetonitrile (160 mL) was heated at reflux for 2 h 45 min. The reaction was cooled to room temperature, and water was added (200 mL). The mixture was then extracted (1.x.100, 1.x.40 mL) with CH2Cl2. The combined organic layers were washed (1.x.40 mL) with saturated aqueous NaHCO3 solution, dried over MgSO4, and concentrated. The residue was purified by medium pressure chromatography (100percent hexanes) to give the intermediate title compound as a yellow oil (8.42 g, 89percent). FDMS m/e=236 M+.
  • 7
  • γ-<4-bromo-phenyl>-paraconic acid [ No CAS ]
  • [ 91270-69-8 ]
  • 8
  • 2,7-dibromo-3,4-dihydro-2<i>H</i>-naphthalen-1-one [ No CAS ]
  • [ 91270-69-8 ]
  • 9
  • [ 88-14-2 ]
  • polymeric 1-(2-carboxyaryl)-triazene [ No CAS ]
  • [ 91270-69-8 ]
  • [ 91270-68-7 ]
  • 10
  • [ 580-13-2 ]
  • [ 91270-69-8 ]
  • 11
  • [ 91270-69-8 ]
  • 2-(8-methoxynaphthalin)-phosphonsaeurediethylester [ No CAS ]
  • 12
  • [ 20776-50-5 ]
  • [ 91270-69-8 ]
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Technical Information

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