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[ CAS No. 1033836-12-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1033836-12-2
Chemical Structure| 1033836-12-2
Structure of 1033836-12-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1033836-12-2 ]

CAS No. :1033836-12-2 MDL No. :MFCD18206776
Formula : C19H19F4N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 381.37 Pubchem ID :-
Synonyms :
Prostaglandin D Synthase (hematopoietic-type) Inhibitor I;H-PGDS Inhibitor I;MDK36122

Calculated chemistry of [ 1033836-12-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.37
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 96.36
TPSA : 45.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.16
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 4.94
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.015 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.0221 mg/ml ; 0.000058 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.54
Solubility : 0.000109 mg/ml ; 0.000000286 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.58

Safety of [ 1033836-12-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1033836-12-2 ]

* 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 [ 1033836-12-2 ]

[ 1033836-12-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 187217-99-8 ]
  • [ 582325-22-2 ]
  • [ 1033836-12-2 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl acetamide; at 20℃; for 2h; 1-(2,2,2-Trifluoroethyl)piperidin-4-amine was synthesized as in steps a-c of Example 1. To a 250 mL round bottom flask containing <strong>[582325-22-2]6-(3-fluorophenyl)pyridine-3-carboxylic acid</strong> (see Example 3, Step A)(2.01 g, 9.25 mmol ) in DMA (35 mL) was added EDAC/EDC*HCl(1.95 g, 10.2 mmol), HOBt (1.38 g, 10.2 mmol), 1-(2,2,2-trifluoroethyl)piperidin-4-amine (1.85 g, 10.2 mmol) and NMM (2.23 mL, 20.4). After stirring at room temperature for 2 hours the reaction mixture was diluted with water (100 mL) and the resulting solid filtered and dried to give the desired product (2.96 g). LCMS (ES+) 4.55 min (TIC, 90%; 1H NMR purity >95%);1H NMR (400 MHz, DMSO-d6) ppm 1.60 (dq, J=11.84, 3.48 Hz, 2 H) 1.81 (d, J=10.62 Hz, 2 H) 2.44 (t, J=11.16 Hz, 2 H) 2.50 (br. s., 2 H) 2.94 (d, J=11.53 Hz, 2 H) 3.74-3.87 (m, 1 H) 7.32 (dt, J=8.37, 2.29 Hz, 1 H) 7.57 (q, 1 H) 7.96 (d, J=10.43 Hz, 1 H) 8.01 (d, J=7.69 Hz, 1 H) 8.14 (d, J=8.24 Hz, 1 H) 8.28 (dd, J=8.24, 2.20 Hz, 1 H) 8.49 (d, J=7.50 Hz, 1 H) 9.07 (d, J=1.83 Hz, 1 H); MS(ES+) 382 (M+1); HRMS (TOF, ES+) calculated for C19H19F4N3O+H+: 382.1542; observed 382.1548.
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