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[ CAS No. 119165-68-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 119165-68-3
Chemical Structure| 119165-68-3
Chemical Structure| 119165-68-3
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Product Details of [ 119165-68-3 ]

CAS No. :119165-68-3 MDL No. :MFCD08668973
Formula : C7H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :KBXRNBDAFWDLKI-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :20380174
Synonyms :

Calculated chemistry of [ 119165-68-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.61
TPSA : 54.46 Ų

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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : -0.38
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -1.06
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 9.64 mg/ml ; 0.066 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 73.2 mg/ml ; 0.501 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.151 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 119165-68-3 ]

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 [ 119165-68-3 ]

* 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.

  • Upstream synthesis route of [ 119165-68-3 ]
  • Downstream synthetic route of [ 119165-68-3 ]

[ 119165-68-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 19847-12-2 ]
  • [ 645-36-3 ]
  • [ 119165-68-3 ]
YieldReaction ConditionsOperation in experiment
1.49 g
Stage #1: With sodium methylate In methanol at 10 - 35℃; for 0.416667 h;
Stage #2: With acetic acid In methanol at 50℃; for 1 h;
Stage #3: With hydrogenchloride In methanolReflux
Step 1:
2-(1H-Imidazol-2-yl)pyrazine
2,2-Diethoxyethanamine (3 g, 2.25 mmol) was dissolved in dry methanol (20 mL).
To this was added sodium methoxide (1.22 g, 22.5 mmol, as a 25percent solution in methanol).
After stirring for 25 minutes at room temperature, pyrazine-2-carbonitrile (2.37 g, 22.5 mmol) and acetic acid (1.35 g, 22.5 mmol) were added and the subsequent solution was stirred at 50° C. for 1 hour. MeOH (40 mL) and 6N HCl (12 mL) were added and the reaction was stirred at reflux overnight.
The reaction mixture was cooled to room temperature and partitioned between 1:1 Et2O and water (60 mL) and the layers were separated.
The aqueous layer was basified to pH 9/10 and extracted with 10percent MeOH in DCM.
The combined organic extracts were dried (MgSO4), filtered and concentrated to give the desired compound (1.49 g yellow solid).
1H NMR (400 MHz, MeOH-d4) δ ppm: 7.67 (s, 1H), 7.09 (d, J=1.8 Hz, 1H), 6.99 (d, J=2.5 Hz, 1H), 5.72 (s, 2H)
Reference: [1] Patent: WO2012/93148, 2012, A1, . Location in patent: Page/Page column 36-37
[2] Patent: US2014/11802, 2014, A1, . Location in patent: Paragraph 0196; 0197
  • 2
  • [ 19847-12-2 ]
  • [ 22483-09-6 ]
  • [ 119165-68-3 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 12, p. 2425 - 2428
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