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[ CAS No. 202865-71-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202865-71-2
Chemical Structure| 202865-71-2
Chemical Structure| 202865-71-2
Structure of 202865-71-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 202865-71-2 ]

CAS No. :202865-71-2 MDL No. :MFCD00143427
Formula : C9H6BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROTBALNVXDGIQY-DAFODLJHSA-N
M.W : 245.05 Pubchem ID :688316
Synonyms :

Calculated chemistry of [ 202865-71-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.77
TPSA : 37.3 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.138 mg/ml ; 0.000561 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.192 mg/ml ; 0.000785 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.246 mg/ml ; 0.001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 202865-71-2 ]

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 [ 202865-71-2 ]

* 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.

  • Upstream synthesis route of [ 202865-71-2 ]
  • Downstream synthetic route of [ 202865-71-2 ]

[ 202865-71-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141-82-2 ]
  • [ 93777-26-5 ]
  • [ 202865-71-2 ]
YieldReaction ConditionsOperation in experiment
1.3 g at 100℃; for 3 h; 5-Bromo-2-fluoro-benzaldehyde (5.0 g, 24.6 mmol), malonic acid (5.6 g, 53.7 mmol), and piperidine (0.5 mL, 4.9 mmol) were added to pyridine (11.4 mL). The reaction mixture was stirred at 100° C. for 3 hours and then concentrated under reduced pressure. Distilled water was added to the reaction mixture, which was then filtered. The resulting solid was recrystallized from ethanol to give 1.3 g of the titled compound as a white solid. (0164) 1H NMR (400 MHz, CD3OD) 7.89 (d, 1H), 7.74-7.70 (m, 2H), 7.15 (t, 1H), 6.62 (d, 1H)
Reference: [1] Patent: US2015/291563, 2015, A1, . Location in patent: Paragraph 0163; 0164
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