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[ CAS No. 914358-73-9 ] {[proInfo.proName]}

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Chemical Structure| 914358-73-9
Chemical Structure| 914358-73-9
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Quality Control of [ 914358-73-9 ]

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Product Details of [ 914358-73-9 ]

CAS No. :914358-73-9 MDL No. :MFCD09031418
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBAXYISWNGGXOZ-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :21964096
Synonyms :

Calculated chemistry of [ 914358-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.31
TPSA : 38.91 ?2

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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.966 mg/ml ; 0.00517 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 3.95 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.232 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 914358-73-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 914358-73-9 ]

* 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 [ 914358-73-9 ]

[ 914358-73-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 914358-73-9 ]
  • [ 885069-14-7 ]
  • [ 1112980-65-0 ]
YieldReaction ConditionsOperation in experiment
50% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 100℃; for 1.33333h; Step 4. N-(6-(5-amino-6-methylpyridin-3-yl)benzo[d1thiazol-2-yl)acetamide; 5-bromo-2-methylpyridin-3-amine (224.9 mg, 1.202 mmol), N-(6-(4,4,5,5-tetramethyl-l ,3,2- dioxaborolan-2-yl)benzo[d]thiazol-2-yl)acetamide (413.7 mg, 1.300 mmol), potassium carbonate (549.4 mg, 3.975 mmol), and Pd(dppf)Cl2*DCM complex (108.7 mg, 0.133 mmol) were suspended in DME (5.0 ml) and water (1.25 ml), and the flask was fit with a reflux condensor and argon was bubbled through for about 15 seconds. Then, the flask was placed in a preheated oil bath (100 C) and stirred under argon for 80 minutes. The reaction was cooled to room temperature, and the aqueous phase was removed via pipette. The reaction was then concentrated, treated with MeOH, and filtered. Solid washed with MeOH, water, MeOH, and Et2O. Solid then collected and dried under high vacuum to afford N-(6-(5-amino-6- methylpyridin-3-yl)benzo[d]thiazol-2-yl)acetamide (179.7 mg, 50% yield). MS (ESI pos. ion) m/z: 299. Calculated exact mass for C15Hi4N4OS: 298.
50% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 8h;Inert atmosphere; A 25 mL flask was charged with A42-2 (318 mg, 1.00 mmol), 5-bromo-2-methylpyridin- 3-amine A42-3 (187 mg, 1.00 mmol), K2C03(345 mg, 2.50 mmol) and Pd(PPh3)4 (90 mg, 0.078 mmol) followed by addition of dioxane/H20 (10 mL/0.5 mL). The equipment was evacuated and refilled with N2 three times. The reaction was carried out at 80 C for 8 h. After cooled to r.t., the resulting precipitate was filtered. The cake was washed with ethyl acetate to give A42-4 as a white solid (150 mg, 50%).1H NMR (400 MHz, DMSO-d<5) delta 8.13 (s, 1H), 8.00 (s, 1H), 7.73 (d, 7 = 8.4 Hz, 1H), 7.58 (d, J = 8.4 Hz, 1H), 7.20 (s, 1H), 5.14 (s, 2H), 2.30 (s, 3H), 2.18 (s, 3H).
  • 2
  • [ 914358-73-9 ]
  • [ 885069-14-7 ]
  • [ 1112980-38-7 ]
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