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[ CAS No. 103058-87-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 103058-87-3
Chemical Structure| 103058-87-3
Structure of 103058-87-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 103058-87-3 ]

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Product Citations

Product Details of [ 103058-87-3 ]

CAS No. :103058-87-3 MDL No. :MFCD05663521
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VRNOWEKCASDTFG-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :1516403
Synonyms :

Calculated chemistry of [ 103058-87-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.82
TPSA : 39.19 ?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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.14 mg/ml ; 0.00529 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.99 mg/ml ; 0.0185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.237 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 103058-87-3 ]

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 [ 103058-87-3 ]

* 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 [ 103058-87-3 ]

[ 103058-87-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 99-91-2 ]
  • [ 103058-87-3 ]
  • [ 103058-89-5 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In tetrahydrofuran; methanol; water; EXAMPLE 7 To a solution of 6.5 g of <strong>[103058-87-3]5-bromo-2-methoxypyridine-3-carboxaldehyde</strong> in 30 ml of tetrahydrofuran under nitrogen was added 200 ml of methanol followed by 4.6 g of 4-chloroacetophenone. Then, a solution of 6.6 g of 85% potassium hydroxide in 15 ml of water was added. The mixture warmed, became yellow, and deposited a thick precipitate. It was then stirred mechanically for about 1.5 hours until the temperature fell back to about 25 C. It was then further cooled in an ice bath and neutralized by the addition of 20 ml of aqueous 5M hydrochloric aid in small portions. The resulting pasty mixture was poured into 400 ml of water, acidified to a pH of 1 with aqueous 1N hydrochloric acid and then filtered. The moist product was boiled with 2-propanol/ethyl acetate (3:1), cooled and filtered. The filter cake was dried under reduced pressure to give (E)-3-(5-bromo-2-methoxy-3-pyridinyl)-1-(4-chlorophenyl)-2-propen-1-one as a pale yellow solid melting at about 168.5-171.5 C.
  • 2
  • [ 13472-60-1 ]
  • [ 68-12-2 ]
  • [ 65873-73-6 ]
  • [ 103058-87-3 ]
  • 3
  • [ 103058-87-3 ]
  • [ 122-00-9 ]
  • [ 106585-02-8 ]
  • 4
  • [ 103058-87-3 ]
  • [ 2642-63-9 ]
  • [ 103058-90-8 ]
  • 5
  • [ 103058-87-3 ]
  • [ 41295-20-9 ]
  • [ 1020104-83-9 ]
YieldReaction ConditionsOperation in experiment
A solution of <strong>[103058-87-3]5-bromo-2-methoxy-pyridine-3-carbaldehyde</strong> (0.87 g, 4.03 mmol) in dry MeOH (15 mL) was treated with 4-p-tolyloxy-phenylamine (0.88 g, 4.43 mmol) and reflux for 2.5 h. The solution was cooled to 0 C. and treated slowly with NaBH4 (0.38 g, 10.1 mmol). The reaction stirred at room temperature overnight. Additional NaBH4 (0.38 g, 10.1 mmol) was added and the reaction was continued stirring for additional 6 h. The solvent was removed and the residue was partitioned between CH2Cl2 (20 mL) and water (10 mL). The organic portion was brought to the usual work-up to give a crude material. The product was yielded after chromatography purification (silica gel, 25% EtOAc/hexanes). MS (EI) 399, 401 (M+H)+.
  • 6
  • [ 1628-89-3 ]
  • [ 103058-87-3 ]
  • 7
  • [ 103058-87-3 ]
  • [ 102830-89-7 ]
  • 8
  • [ 103058-87-3 ]
  • [ 102830-66-0 ]
  • 9
  • [ 103058-87-3 ]
  • (E)-3-(5-Bromo-2-methoxy-pyridin-3-yl)-1-p-tolyl-prop-2-en-1-ol [ No CAS ]
  • 10
  • [ 103058-87-3 ]
  • [ 102830-72-8 ]
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; ;