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[ CAS No. 33311-29-4 ] {[proInfo.proName]}

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Chemical Structure| 33311-29-4
Chemical Structure| 33311-29-4
Structure of 33311-29-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 33311-29-4 ]

CAS No. :33311-29-4 MDL No. :MFCD03004838
Formula : C9H13NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DIOBEQCFVVJJBU-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :3879885
Synonyms :

Calculated chemistry of [ 33311-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.04
TPSA : 44.48 Ų

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.79 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.45 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.328 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 33311-29-4 ]

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 [ 33311-29-4 ]

* 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 [ 33311-29-4 ]

[ 33311-29-4 ] Synthesis Path-Downstream   1~3

  • 1
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  • [ 1202759-91-8 ]
  • 2
  • [ 33311-29-4 ]
  • [ 1202757-89-8 ]
  • 3
  • [ 1202759-89-4 ]
  • [ 33311-29-4 ]
  • [ 1202759-91-8 ]
  • [ 1202759-90-7 ]
YieldReaction ConditionsOperation in experiment
150 mg; 0.55 g With acetic acid; In tert-Amyl alcohol; for 4h;Reflux; tert-Butyl (3-((2-chloro-5-fluoropyrimidin-4-yl)amino)phenyl)carbamate (800 mg, 2.37 mmoL) and 4-(2-methoxyethoxy)aniline (576 mg, 2.84 mmoL) were suspended in tert-amyl alcohol (14 mL) and acetic acid (5 drops). Heated to reflux for 4 h. After cooling, solvent was removed via rotary evaporation. The dark oil was partitioned between water/brine and THF (10 mL each), agitated, and separated layers and dried organic phase over sodium sulfate. The solvent was removed via rotary evaporation to afford a purple solid, 0.55 g. LC/MS (RT=2.997/(M+1)) 470.2. Additional 150 mg of product minus the (BOC) protecting group crystallized from the aqueous layer
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