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[ CAS No. 1189444-94-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1189444-94-7
Chemical Structure| 1189444-94-7
Chemical Structure| 1189444-94-7
Structure of 1189444-94-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1189444-94-7 ]

CAS No. :1189444-94-7 MDL No. :MFCD09743689
Formula : C9H9ClF3N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CBYBNUMRYGBXOS-UHFFFAOYSA-N
M.W : 267.64 Pubchem ID :46738256
Synonyms :

Calculated chemistry of [ 1189444-94-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.77
TPSA : 38.25 Ų

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.27 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.663 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.122 mg/ml ; 0.000455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.22

Safety of [ 1189444-94-7 ]

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 [ 1189444-94-7 ]

* 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 [ 1189444-94-7 ]

[ 1189444-94-7 ] Synthesis Path-Downstream   1~2

  • 1
  • 4-(6-chloro-2-(trifluoromethyl)pyrimidin-4-yl)morpholine [ No CAS ]
  • [ 498-95-3 ]
  • (R)-1-(6-morpholino-2-(trifluoromethyl)pyrimidin-4-yl)piperidine-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With N-ethyl-N,N-diisopropylamine; at 120℃; for 4h;Microwave irradiation; To a reaction mixture of 15A were (i?)-piperidine-3-carboxylic acid (100 mg, 0.77 mmol) and diisopropylethylamine (134 mu., 0.77 mmol), and the reaction was heated at 120°C in a microwave for four hours. The reaction mixture was purified directly by MS- HPLC to afford Intermediate 15 (69 mg, 42percent). LCMS (method A): m/z 361.2 (M+H)+. NMR (CD3OD): delta 5.90 (s, 1H), 4.40 (d, 1H), 4.14 (d, 1H), 3.72 (t, 4H), 3.58 (t, 4H), 3.29-3.09 (m, 2H), 2.50 (m, 1H), 2.09 (m, 1H), 1.77 (m, 2H), 3 (m, 1H).
  • 2
  • [ 110-91-8 ]
  • [ 705-24-8 ]
  • 4-(6-chloro-2-(trifluoromethyl)pyrimidin-4-yl)morpholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20℃; for 1h; A mixture of 4,6-Dichloro-2-(trifluoromethyl)pyrimidine (70 mu, 0.46 mmol), morpholine (38 mu, 0.44 mmol) and diisopropylethylamine (80 mu, 0.46 mmol) in DMSO (0.5 mL) was stirred at room temperature for one hour to afford Intermediate 15A. LCMS (method A): m/z 268.1 (M+H)+. The reaction mixture was used directly in the next reaction.
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