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[ CAS No. 64695-96-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64695-96-1
Chemical Structure| 64695-96-1
Structure of 64695-96-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64695-96-1 ]

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Product Details of [ 64695-96-1 ]

CAS No. :64695-96-1 MDL No. :MFCD11847636
Formula : C7H5BrFNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RYWJXYWJUJFEMD-UHFFFAOYSA-N
M.W : 234.02 Pubchem ID :53403286
Synonyms :

Calculated chemistry of [ 64695-96-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.89
TPSA : 45.82 ?2

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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0873 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0686 mg/ml ; 0.000293 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.116 mg/ml ; 0.000497 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 64695-96-1 ]

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 [ 64695-96-1 ]

* 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 [ 64695-96-1 ]

[ 64695-96-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 64695-96-1 ]
  • [ 1089281-86-6 ]
YieldReaction ConditionsOperation in experiment
28.8% With caesium carbonate; In dimethyl sulfoxide; at 20 - 50℃; for 1h; To a solution of 1-bromo-5-fluoro-2-methyl-4-nitrobenzene (10.0 g, 42.7 mmol) in DMSO (100 mL) was added Cs2CO3 (69.0 g, 214 mmol). CH3OH (10 mL) was added dropwise at rt and the resulting mixture was stirred at 50C for 1 hour. After TLC showed reaction completion, the reaction solution was diluted with ice water and extracted twice with EtOAc, washed with brine, dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (PE:EA = 3:1) to afford the compound 1-bromo- 5-methoxy-2-methyl-4-nitrobenzene as a yellow solid (3.0 g, 28.8 %). 1H NMR (400 MHz, DMSO-d6) δ 7.92 (d, J = 0.8 Hz, 1H), 7.60 (s, 1H), 3.92 (s, 3H), 2.33 (d, J = 0.6 Hz, 3H).
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