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[ CAS No. 16750-67-7 ] {[proInfo.proName]}

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Chemical Structure| 16750-67-7
Chemical Structure| 16750-67-7
Structure of 16750-67-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16750-67-7 ]

CAS No. :16750-67-7 MDL No. :MFCD06656565
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :CBQJZWGBFZAUEV-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :14440265
Synonyms :

Calculated chemistry of [ 16750-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.57
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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.407 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.679 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.906 mg/ml ; 0.00482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 16750-67-7 ]

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

Application In Synthesis of [ 16750-67-7 ]

* 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 [ 16750-67-7 ]

[ 16750-67-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5847-59-6 ]
  • [ 16750-67-7 ]
YieldReaction ConditionsOperation in experiment
With iron; ammonium chloride; In methanol; water; Example 191 3-{3-bromo-4-[3-(1-pyrrolidinyl)propoxy]phenyl}-2-methyl 5-(trifluoromethyl)-4(3H)-quinazolinone (1) Manufacture of 4-amino-2-bromophenol The target compound was obtained by reducing <strong>[5847-59-6]2-bromo-4-nitrophenol</strong> with iron in a mixed solution of methanol and ammonium chloride aqueous solution. <strong>[5847-59-6]2-bromo-4-nitrophenol</strong> was manufactured by the method described in the literature (J. Org. Chem., Vol. 62, 1997, p. 4504).
With sodium tetrahydroborate; In tetrahydrofuran; water; at 20℃; for 0.5h; General procedure: A mixture of 3 mL of 0.015 mol L-1 aromatic nitro compound dissolved in tetrahydrofuran (THF), an aliquot of palladium nanoparticles, 300 muL of 2.0 mol L-1 NaCl solution and an aliquot of water were added into a reaction flask, totalizing 9 mL. Then, 900 muL of 0.5 mol L-1 NaBH4 solution freshly prepared was added to the above solution under continuous stirring. The final ratio H2O:THF was 2.3:1. The mixture was stirred at room temperature for 30 min. After this time, diethyl ether was added and the organic phase was separated and analyzed by gas chromatography (GC/MS) (chromatograph AgilentTechnologies model 7820A coupled to mass spectrometer Agilent Technologies model 5975, operating with acolumn HP5-ms).
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