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[ CAS No. 1144097-12-0 ] {[proInfo.proName]}

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Chemical Structure| 1144097-12-0
Chemical Structure| 1144097-12-0
Structure of 1144097-12-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1144097-12-0 ]

CAS No. :1144097-12-0 MDL No. :MFCD06659053
Formula : C13H18BClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JQGJYYVZYCVUFV-UHFFFAOYSA-N
M.W : 252.54 Pubchem ID :16414172
Synonyms :

Calculated chemistry of [ 1144097-12-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.89
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0221 mg/ml ; 0.0000875 mol/l
Class : Moderately soluble
Log S (Ali) : -3.99
Solubility : 0.0261 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.0025 mg/ml ; 0.00000991 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 1144097-12-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1144097-12-0 ]

* 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 [ 1144097-12-0 ]

[ 1144097-12-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 108-41-8 ]
  • [ 25015-63-8 ]
  • [ 1144097-12-0 ]
YieldReaction ConditionsOperation in experiment
89% In further solvent(s) byproducts: H2; (N2); using Schlenk techniques; dissolving of 2 mmol pinacolborane and 1.5 mol% of Ir(COD)(1,1'-dimethyl-3,3'-o-xylylene-diimidazolin-2,2'-diylidene)2(CF3CO2) in 3-chlorotoluene; stirring and heating at 40°C for 12 h; monitoring by GC-MS; removal of solvent under vac. at room temp.; chromy. over silica gel, eluting with CH2Cl2;
  • 2
  • [ 1144097-12-0 ]
  • [ 1364598-02-6 ]
  • [ 76-05-1 ]
  • methyl 2-tert-butoxy-2-(7-(2-chloro-4-methylphenyl)-3-(3chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% Stage #1: (3-ClC6H3CH3)B(OCMe2)2; methyl 2-tert-butoxy-2-(7-chloro-3-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate With potassium phosphate In 1,4-dioxane at 130℃; for 0.5h; Microwave irradiation; Stage #2: trifluoroacetic acid In methanol; water Methyl 2-tert-butoxy-2-(7-(2-chloro-4-methylphenyl)-3-(3chlorophenyl)-5- methylpyrazolo[l,5-a]pyrimidin-6-yl)acetate, TFA salt.; To a 2-5 mL microwave tube was added methyl 2-tert-butoxy-2-(7-chloro-3-(3chlorophenyl)-5- methylpyrazolo[l,5-a]pyrimidin-6-yl)acetate (25 mg, 0.059 mmol),tetrakis(triphenylphosphine)palladium(0) (10 mg, 0.008 μιηο), 2-(2-chloro-4- methylphenyl)-4,4,5,5-tetramethyl-l,3,2-dioxaborolane (15 mg, 0.059 mmol), dioxane (1.5 mL), followed by 2M K3PO4 solution(77uL). The reaction mixture was heated in a microwave reactor at 130°C for 30 min. The reaction was filtered and the filtrate was purified by preparative HPLC to afford (12mg, 39%) of the title compound as the TFA salt. Preparative HPLC condition: Phenomenex Luna CI 8 30 x 100mm S 10, 30 to 100% B over 17 mingradient, 5 min hold time, A = 10% methanol 90% water 0.1% TFA, B = 90% methanol 10% water 0.1% TFA. Flow rate: 40mL/min. Compound used as is in the next step.
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