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[ CAS No. 1152088-90-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1152088-90-8
Chemical Structure| 1152088-90-8
Structure of 1152088-90-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152088-90-8 ]

CAS No. :1152088-90-8 MDL No. :MFCD12757833
Formula : C8H10Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 226.53 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152088-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.91
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0583 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0786 mg/ml ; 0.000347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0444 mg/ml ; 0.000196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1152088-90-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1152088-90-8 ]

* 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 [ 1152088-90-8 ]

[ 1152088-90-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1152088-90-8 ]
  • [ 49845-33-2 ]
  • [ 1152088-91-9 ]
YieldReaction ConditionsOperation in experiment
85% With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -78 - 20℃; for 2.5h; 4 Step 4 (J?)-2-Chloro-N-(l-(2,5-dichlorophenyl)ethyl)-5-nitropyrimidin-4-amine (41); [00139] To a solution of 2,4-Dichloro-5-nitropyrimidine (0.25 g, 1.31 mmol, 1.14 eq) in THF (2 mL) at -78 °C was added a mixture of Diisopropylethylamine (0.36 g, 2.79 mmol, 2.4 eq) and (R)-I -(2,5 -dichlorophenyl)ethanamine hydrochloride (0.25 g, 1.15 mmol, 1.0 eq; Intermediate 40) in THF (4 ml). The reaction was stirred for 1.5 h and warmed up to room temperature over 1 h to give complete consumption of starting material by TLC analysis. The mixture was diluted with DCM and water, shaken, and separated; the organic layer was washed with brine, dried on MgSO4, filtered and concentrated in vacuo. The resulting crude residue was purified on silica gel using 20% EtOAc in hexanes as eluent to give (R)-2-chloro-N-(l-(2,5- dichlorophenyl)ethyl)-5-nitropyrimidin-4-amine [0.34 g, 85%; Intermediate 41] as a yellow oil. 1HNMR (CDCl3, 300 MHz): δ 9.05 (s, 1H), 8.75 (brd, 1H), 7.35 (d, 1H), 7.30 (d, 1H), 7.20 (dd, 1H), 5.75 (p, 1H), 1.65 (d, 3H). MH+ = 347.2/349.3/351.4 (3Cl).
  • 2
  • [ 1152088-89-5 ]
  • [ 1152088-90-8 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride; methanol In 1,4-dioxane for 6h; 3 Step 3 (R)-I -(2,5-dichlorophenyl)ethanamine hydrochloride (40); [00138] To a stirred solution of N-((R)-1-(2,5-dichlorophenyl)ethyl)-2- methylpropane-2-sulfinamide (1.4 g, 4.8 mmol, 1 eq; Intermediate 39) in MeOH (3 ml) was added dropwise 4N HCl in dioxane (3 ml, 12 mmol, 2.5 eq). The reaction was stirred for 6 h and MS analysis showed MH+ = 173.3 and 190.2 (both with 2Cl isotopes). The reaction mixture was concentrated in vacuo, and triturated with MeOH, ether, and hexanes to give (R)-I -(2,5 -dichlorophenyl)ethanamine [1.2 g, 100%; Intermediate 40] as an off-white fluffy powder in the hydrochloride salt form. 1HNMR (CD3OD, 300 MHz): δ 7.63 (d, J = 2.4 Hz, 1H), 7.55 (d, J = 8.7 Hz, 1H), 7.45 (dd, J = 2.4 Hz, 8.7 Hz, 1H), 4.9 (m, 1H), 1.62 (d, J = 6.9 Hz, 3H). HPLC: tR = 5.06 min, single peak.
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