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[ CAS No. 1072945-86-8 ] {[proInfo.proName]}

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Chemical Structure| 1072945-86-8
Chemical Structure| 1072945-86-8
Structure of 1072945-86-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1072945-86-8 ]

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Product Details of [ 1072945-86-8 ]

CAS No. :1072945-86-8 MDL No. :MFCD09800559
Formula : C7H8BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :OJRWQJNSMWIFMD-UHFFFAOYSA-N
M.W : 180.95 Pubchem ID :45588187
Synonyms :

Calculated chemistry of [ 1072945-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.34
TPSA : 79.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : -1.45
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : -1.34
Consensus Log Po/w : -0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 15.5 mg/ml ; 0.0856 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 12.5 mg/ml ; 0.0689 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.99
Solubility : 18.4 mg/ml ; 0.102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1072945-86-8 ]

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 [ 1072945-86-8 ]

* 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 [ 1072945-86-8 ]

[ 1072945-86-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1072945-86-8 ]
  • [ 1000342-95-9 ]
  • [ 76-05-1 ]
  • methyl 5-(6-(trifluoromethyl)-1H-indazol-4-yl)picolinatetrifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 269: methyl 5-(6-(trifluoromethyl)-lH-indazol-4-yl)picolinate [0830] A vial was charged with a mixture of 4-bromo-6-(trifluoromethyl)-lH-indazole (0.732 g, 2.76 mmol), (6-(methoxycarbonyl)pyridin-3-yl)boronic acid (0.5 g, 2.76 mmol) and PdCl2(dppf) (0.101 g, 0.138 mmol) in dioxane (10 mL) and aqueous saturated NaHC03 (3 mL). The resulting light brown suspension was heated at 140°C for 45 minutes in a microwave reactor. The reaction mixture was subsequently concentrated. The residue was diluted with DCM, washed with water, and the volatiles removed via rotary evaporation. The crude product was purified by CombiFlash® chromatography (0-30percent MeOH in DCM over 180 minutes). The product-containing fractions were combined and concentrated by rotary evaporation to give product with some impurities (0.28 g). A portion of the product (20 mg) was re-purified by preparative HPLC, eluting with 40percent ACN (containing 0.035percent TFA) in H20 (containing 0.05percent TFA) over a period of 6.5 minutes to give a TFA salt of the title compound. 1H NMR (400 MHz, OMSO-d6) delta ppm 3.95 (s, 3 H), 7.69 (s, 1 H), 8.07 (s, 1 H), 8.23 (dd, J=8.21, 0.63 Hz, 1 H), 8.39-8.57 (m, 2 H), 9.10-9.26 (m, 1 H), 13.86 (br s, 1 H); ESI-MS m/z [M+H]+ calc'd for Ci5Hi0F3N3O2, 322.1; found 322.11.
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