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[ CAS No. 483324-01-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 483324-01-2
Chemical Structure| 483324-01-2
Structure of 483324-01-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 483324-01-2 ]

CAS No. :483324-01-2 MDL No. :MFCD09743494
Formula : C9H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :MGQROXOMFRGAOY-UHFFFAOYSA-N
M.W : 191.62 Pubchem ID :11805543
Synonyms :

Calculated chemistry of [ 483324-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.27
TPSA : 38.67 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.338 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.24 mg/ml ; 0.00646 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00735 mg/ml ; 0.0000384 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 483324-01-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 483324-01-2 ]

* 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 [ 483324-01-2 ]

[ 483324-01-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 626-55-1 ]
  • [ 3934-20-1 ]
  • [ 483324-01-2 ]
  • 2
  • [ 626-55-1 ]
  • [ 1722-12-9 ]
  • [ 483324-01-2 ]
YieldReaction ConditionsOperation in experiment
53% Preparation of 2-chloro-4-pyridin-3-yl-pyrimidine lll-a To a solution of n-butyllithium (2.5 molar in hexane, 13.5 mL, 34 mmol) in anhydrous diethylether (50 mL) under argon at -78 ' was added 3-bromo pyridine (3 mL, 31 mmol). The mixture was stirred for 1 h, then a suspension of 2-chloro pyrimidine (3.6 g, 31 mmol) in anhydrous diethylether (30 mL) was added portionwise over 10 min. The resulting mixture was stirred at -30 C for 30 min, and then allowed to warm to 0 C for 1 h, at which point the reaction was successively quenched by addition of water (1 mL) in THF (10 mL) and DDQ (7.6 g, 34 mmol) in THF (25 mL). The resulting brown suspension was stirred at room temperature for 15 min, then cooled to 0 ', and treated with hexane (25 mL) and aqueous NaOH (3N, 25 mL). The mixture was stirred at 0 ' for 5 min, diluted with water (100 mL) and then extracted with ethyl acetate. The combined organic layers were washed with water, dried on MgS04, and concentrated to a minimum volume to afford after filtration lll-a as a pale brown solid (3.14 g, 53 %). H NMR (400 MHz, DMSO- de) delta 9.35 (dd, J = 2.3, 0.8 Hz, 1 H), 8.90 (d, J = 5.3 Hz, 1 H), 8.79 (dd, J = 4.8, 1 .6 Hz, 1 H), 8.54 (ddd, J = 8.0, 2.3, 1 .7 Hz, 1 H), 8.26 (d, J = 5.3 Hz, 1 H), 7.62 (ddd, J = 8.0, 4.8, 0.8 Hz, 1 H).
  • 3
  • [ 2524-67-6 ]
  • [ 483324-01-2 ]
  • N-(4-morpholin-4-ylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine [ No CAS ]
  • 4
  • [ 302-84-1 ]
  • [ 483324-01-2 ]
  • 3-hydroxy-2-(4-pyridin-3-yl-pyrimidin-2-ylamino)-propionic acid [ No CAS ]
  • 5
  • [ 98-16-8 ]
  • [ 483324-01-2 ]
  • 4-(3-Pyridinyl)-N-[3-(trifluoromethyl)phenyl]-2-pyrimidinamine [ No CAS ]
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