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[ CAS No. 36947-68-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36947-68-9
Chemical Structure| 36947-68-9
Structure of 36947-68-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36947-68-9 ]

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Product Details of [ 36947-68-9 ]

CAS No. :36947-68-9 MDL No. :MFCD00014486
Formula : C6H10N2 Boiling Point : -
Linear Structure Formula :N2C3H3CH(CH3)2 InChI Key :FUOZJYASZOSONT-UHFFFAOYSA-N
M.W : 110.16 Pubchem ID :123457
Synonyms :

Calculated chemistry of [ 36947-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.17
TPSA : 28.68 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 2.26 mg/ml ; 0.0205 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 4.19 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.11 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 36947-68-9 ]

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 [ 36947-68-9 ]

* 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 [ 36947-68-9 ]

[ 36947-68-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 36947-68-9 ]
  • [ 51171-02-9 ]
  • C12H14N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
28.2% To a solution of Example 72a (1.55 g, 7.1 mmol) was dissolved in DMSO (15 mL) followed by 2-isopropyl-lH-imidazole (866 mg, 7.9 mmol) and Cs2C03 (5.8 g, 17.9 mmol), and then heated to 100C for lh. (detected by TLC PE:EA=2: 1, showed reaction completed). After cooled to r.t., filtered and the filtrate was used to next step without purification. The filtrate was added K2C03 (1.5 g 10.6 mmol) and CH3I (1.5 g 10.6 mmol), then stirred at 50C for lh. The residue was extracted with EtOAc (50 mL * 2). The combined organic phase was washed with brine, dried over Na2S04, filtrated and concentrated under reduced pressure to give the crude product which was further purified by silica gel chromatography to give the pure product Example 72b (480 mg, yield 28.2 %) as a yellow oil.
  • 2
  • [ 36947-68-9 ]
  • [ 1597-32-6 ]
  • 6-(2-isopropyl-1H-imidazol-1-yl)pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl acetamide; at 120℃;Inert atmosphere; A mixture of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (448 mg, 4.00 mmol), 2-isopropyl-1H-imidazole (880 mg, 7.99 mmol) and cesium carbonate (3906 mg, 11.99 mmol) in DMA (4 ml) was heated to 120 C under N2 and stirred overnight, cooled down to rt, diluted with water, and extractedwith EtOAc. The combine organic layers were washed with brine and concentrated. Theresidue was purified by chromatography on silica gel using hexane/acetone (100/0 to 50/50,10 mm) to give the desired product (7c) as an off-white solid, which was washed with EtOActo remove some remaining SM. ‘H NMR (500 MHz, DMSO-d6) ? 7.54 (t, J 7.8 Hz, 1H),7.25 (d, J 1.3 Hz, 1H), 6.85 (d, J 1.3 Hz, 1H), 6.53 (d, J= 7.4 Hz, 1H), 6.46 (d, J= 8.2Hz, 1H), 6.28 (s, 2H), 3.44 (h, J 6.8 Hz, 1H), 1.16 (d, J 6.8 Hz, 6H).
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