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[ CAS No. 33674-96-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33674-96-3
Chemical Structure| 33674-96-3
Structure of 33674-96-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 33674-96-3 ]

CAS No. :33674-96-3 MDL No. :MFCD04039884
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :C5H3N(CH2OH)(Br) InChI Key :XDDGKNRSCDEWBR-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :3517811
Synonyms :
Chemical Name :(6-Bromopyridin-2-yl)methanol

Calculated chemistry of [ 33674-96-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.06
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) : -10.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : -4.2
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.21
Solubility : 3070.0 mg/ml ; 16.3 mol/l
Class : Highly soluble
Log S (Ali) : 4.11
Solubility : 2430000.0 mg/ml ; 12900.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.368 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 33674-96-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33674-96-3 ]

* 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 [ 33674-96-3 ]

[ 33674-96-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 852227-86-2 ]
  • [ 33674-96-3 ]
  • [ 1093879-53-8 ]
YieldReaction ConditionsOperation in experiment
To a suspension of NaH (64 mg, 1.59 mmol) in THF (4 mL) at 0 0C under argon was added 5-(chloromethyl)-l,3-dimethyl-lH-pyrazole (230 mg, 1.59 mmol) and allowed to stir for 20 minutes. (6-Bromopyridin-2-yl)methanol (150 mg, 0.80 mmol) was then added and the mixture was allowed to warm to room temperature and then heated to 55C overnight. The reaction was then cooled to ambient temperature and quenched by the addition of water. The quenched reaction mixture was diluted with water (10 mL) and DCM (10 mL) and shaken. The suspensions were passed through disposable phase separators and the DCM eluent was captured and evaporated to dryness to afford the title compound which was used without further purification. Calc'd for C12H15BrN3O [M+H]+: 296, Found 296.
  • 2
  • (1,10-phenanthroline)(trifluoromethyl)copper(I) [ No CAS ]
  • [ 33674-96-3 ]
  • [ 131747-53-0 ]
  • 3
  • [ 33674-96-3 ]
  • [ 374790-93-9 ]
  • [ 208110-87-6 ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; at 70℃; for 16h;Inert atmosphere; To the solution of 940 rng (6-bromo-2-pyridyl)methanol (5.00 mmol) in 20 rnL dioxane1.94 g 2-(2-furyl)-4,4,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolane (10.0 mmol), 4.89 g Cs2CO3(15.0 mmol) and 577 mg tetrakis(triphenylphosphine)palladiuin(0) (0.50 mmol) were added, and it was stirred under N2 at 70C for 16 h. The reaction mixture was concentrated under reduced pressure. The residue was purified via flash chromatography using heptane and ethyl-acetate as eluents to give the title product.MS: (M+H) 176.2.
  • 4
  • [ 33674-96-3 ]
  • [ 628692-15-9 ]
  • [6-(2-methoxypyrimidin-5-yl)-2-pyridyl]methyl N-carbamimidoylcarbamate [ No CAS ]
  • 5
  • [ 33674-96-3 ]
  • [ 628692-15-9 ]
  • C11H11N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; at 100℃; for 1h; 1st step coupling (C):1.0 eq intermediate I, 1.0 eq intermediate IV and 2.0 eq 2M Na2CO3 solution 0.10 eq bis(triphenylphosphine)palladium(ll)chloride in dioxane are heated to the given temperature for the given time. The resulting benzyl alcohol intermediate is purified by FC or HPLC.
  • 6
  • [ 955368-90-8 ]
  • [ 33674-96-3 ]
  • [ 955369-54-7 ]
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