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[ CAS No. 17282-02-9 ] {[proInfo.proName]}

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Chemical Structure| 17282-02-9
Chemical Structure| 17282-02-9
Structure of 17282-02-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17282-02-9 ]

CAS No. :17282-02-9 MDL No. :MFCD03791312
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :KHBRMXVUQOVORD-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :3725261
Synonyms :

Calculated chemistry of [ 17282-02-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.93
TPSA : 33.12 ?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 : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.384 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.16 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.383 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 17282-02-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17282-02-9 ]

* 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 [ 17282-02-9 ]

[ 17282-02-9 ] Synthesis Path-Downstream   1~3

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  • [ 17282-03-0 ]
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  • [ 17282-03-0 ]
YieldReaction ConditionsOperation in experiment
3-Bromo-2-chloro-5-methyl-pyridine A mixture of 3-bromo-5-methyl-2(1H)-pyridinone (25 g, 0.13 mol) and phosphorus oxychloride (500 mL) was boiled with stirring for 20 h. Phosphorus oxychloride was removed by distillation and the residue was poured onto ice/water (800 mL). The mixture was adjusted to pH 8.5 with 2 N sodium hydroxide solution and extracted with diethyl ether. Organic phases were pooled, dried with Na2SO4 and the solvent was evaporated. The residue, 23.4 g of the title compound as a greyish solid was introduced into the next step without purification, MS (EI) 204.9, 206.9 (M)+.
With trichlorophosphate; for 20h;Heating / reflux; A mixture of 3-bromo-5-methyl-2(1H)-pyridinone (25 g, 0.13 mol) and phosphorus oxychloride (500 mL) was boiled with stirring for 20 h. Phosphorus oxychloride was removed by distillation and the residue was poured onto ice/water (800 mL). The mixture was adjusted to pH 8.5 with 2 N sodium hydroxide solution and extracted with diethyl ether. Organic phases were pooled, dried with Na2SO4 and the solvent was evaporated. The residue, 23.4 g of the title compound as a greyish solid was introduced into the next step without purification, MS (EI) 204.9, 206.9 (M)+.
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  • [ 17282-02-9 ]
  • [ 1083168-84-6 ]
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