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[ CAS No. 433711-95-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 433711-95-6
Chemical Structure| 433711-95-6
Chemical Structure| 433711-95-6
Structure of 433711-95-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 433711-95-6 ]

CAS No. :433711-95-6 MDL No. :MFCD03791266
Formula : C10H13BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DCYAZECOQNZWBD-UHFFFAOYSA-N
M.W : 273.13 Pubchem ID :7015522
Synonyms :

Calculated chemistry of [ 433711-95-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.18
TPSA : 51.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.216 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.189 mg/ml ; 0.000694 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0406 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.52

Safety of [ 433711-95-6 ]

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

Application In Synthesis of [ 433711-95-6 ]

* 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.

  • Upstream synthesis route of [ 433711-95-6 ]
  • Downstream synthetic route of [ 433711-95-6 ]

[ 433711-95-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7598-35-8 ]
  • [ 24424-99-5 ]
  • [ 433711-95-6 ]
YieldReaction ConditionsOperation in experiment
171.2 g
Stage #1: With triethylamine In dichloromethane at 20 - 30℃;
Stage #2: With dmap In dichloromethane at 20 - 30℃; for 16 h;
Charge 2-bromopyridin-4-amine (100.0 g), Et3N (64.8 g) and DCM (1.0 L) into the reactionvessel, stir the reaction mixture at 20-30°C for 15-30 mm. Charge DMAP (3.5 g) into the reactionvessel, add (Boc)20 (416.3 g) dropwise into the reaction vessel. Stir the reaction vessel at 20-30°C for 16 h, check the reaction with HPLC. Wash the reaction mixture with water (2 L). Separate the organic phase and concentrate under reduced pressure to give crude product as yellow solid. Slurry the obtained solid with MeOH (300.0 mL) at 20-30°C for 30 mm, then filter to get the title compound(171.2 g) as off-white solid.
Reference: [1] Dalton Transactions, 2016, vol. 45, # 32, p. 12807 - 12813
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 24, p. 8709 - 8715
[3] Patent: US2003/119847, 2003, A1,
[4] Patent: WO2017/137535, 2017, A1, . Location in patent: Page/Page column 105
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