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[ CAS No. 118289-16-0 ] {[proInfo.proName]}

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Chemical Structure| 118289-16-0
Chemical Structure| 118289-16-0
Structure of 118289-16-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118289-16-0 ]

CAS No. :118289-16-0 MDL No. :MFCD04039313
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :IQNUGAFIKDRYRP-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :14512957
Synonyms :
Chemical Name :2-Bromopyridine-4-methanol

Calculated chemistry of [ 118289-16-0 ]      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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.65 mg/ml ; 0.00877 mol/l
Class : Soluble
Log S (Ali) : -1.27
Solubility : 10.0 mg/ml ; 0.0532 mol/l
Class : Very 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 : 1.62

Safety of [ 118289-16-0 ]

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 [ 118289-16-0 ]

* 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 [ 118289-16-0 ]

[ 118289-16-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 118289-16-0 ]
  • [ 118289-17-1 ]
YieldReaction ConditionsOperation in experiment
With manganese(IV) oxide; In dichloromethane; at 20℃; for 54h; 149 g (1714 mmol) of manganese dioxide is added in measured quantities to 28.0 g (148.9 mmol) of 2-bromo-4-hydroxymethyl-pyridine in 500 ml of dichloromethane within 6 hours. Then, stirring is continued at room temperature for 48 hours. It is suctioned off over Celite and concentrated by evaporation. 16.4 g of solidifying white oil accumulates.
  • 2
  • [ 118289-17-1 ]
  • [ 118289-16-0 ]
YieldReaction ConditionsOperation in experiment
90% With sodium tetrahydroborate; In methanol; at 0 - 20℃; for 1h;Inert atmosphere; To a solution of <strong>[118289-17-1]2-bromopyridine-4-carbaldehyde</strong> (20 g, 107.52 mmol) in MeOH (150 mL) was added portion wise sodium borohydride (12.0 g, 322.56 mmol) at 0° C. under inert atmosphere. The mixture was stirred at RT for 1 h. Saturated NH4Cl solution was added followed by extraction with EtOAc (3*200 mL). The combined organic layers were dried (Na2SO4) and evaporated in vacuo to obtain i (18.0 g, 90percent). 1H NMR (DMSO-d6, 400 MHz): delta 8.30 (d, J=4.8 Hz, 1H), 7.54 (s, 1H), 7.35 (d, J=4.8 Hz, 1H), 5.55 (t, J=6.0 Hz, 1H) and 4.53-4.54 (d, J=5.6 Hz, 2H).
With sodium tetrahydroborate; In methanol; at 0 - 25℃;Inert atmosphere; In a flame dried round-bottomed flask equipped with a magnetic stir bar and under inert atmosphere (N2), <strong>[118289-17-1]2-bromo-pyridine-4-carbaldehyde</strong> (904 mg, 4.86 mmol) was dissolved in MeOH (10 mL). NaBH4 (236 mg, 5.99 mmol) was added portionwise at 0 0C and the reaction mixture stirred at rt for 1 h. Water (10 mL) was added and the mixture extracted <n="85"/>with EA (3 x 20 ml_). The combined org. extracts were dried over Na2SO4, filtered, and the solvents were removed under reduced pressure to give the title compound as a white solid. TLC: rf (1 :1 hept-EA) = 0.22. LC-MS-conditions 02: tR = 0.63 min; [M+H]+ = 188.33.
  • 3
  • [ 118289-16-0 ]
  • [ 1279815-46-1 ]
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