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[ CAS No. 136927-63-4 ] {[proInfo.proName]}

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Chemical Structure| 136927-63-4
Chemical Structure| 136927-63-4
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Product Details of [ 136927-63-4 ]

CAS No. :136927-63-4 MDL No. :MFCD09834911
Formula : C7H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LFASPBCAVCUZES-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :15662088
Synonyms :

Calculated chemistry of [ 136927-63-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.02
TPSA : 37.27 Ų

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.15
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 4.96 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 43.5 mg/ml ; 0.324 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.47 mg/ml ; 0.011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 136927-63-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 136927-63-4 ]

* 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 [ 136927-63-4 ]
  • Downstream synthetic route of [ 136927-63-4 ]

[ 136927-63-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 136927-63-4 ]
  • [ 136927-64-5 ]
YieldReaction ConditionsOperation in experiment
45%
Stage #1: at 20℃; for 16 h;
Stage #2: With sodium hydrogencarbonate In water at 0℃;
l-Choroρyrrolo[l,2-α]pyrazine was prepared by chlorination of pyrrolo-pyrazinone 22 with phosphorus oxychloride.Pyrrolo-pyrazinone 22 (2.14g, 16.0 mmol) in phosphorous oxychloride (20 mL) was stirred at room temperature for 16 h. After this period, the mixture was quenched with ice and neutralized with NaHCO3. The aqueous phase was thoroughly extracted with CH2Cl2. The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, and concentrated under reduced pressure. The residue was purified by silica gel chromatography with 10percent EtOAc/hexanes to give 23 (1.1 g, 45percent).1H NMR (500 MHz, CDCl3, δ): 7.62 (d, J= 4.5 Hz, IH), 7.34 (dd, J= 2.5, 1.5 Hz, IH), 7.12 (d, J= 4.5 Hz, IH), 6.74-6.71 (m, 2H). 13C NMR (125 MHz, CDCl3, δ): 154.4, 126.0, 125.6, 118.3, 117.4, 115.6, 105.2. LRMS (ES) calcd for C7H6ClN2 [M+lf 153, found 153.2.
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 48, p. 15372 - 15373
[2] Patent: WO2007/38387, 2007, A2, . Location in patent: Page/Page column 80
  • 2
  • [ 136927-63-4 ]
  • [ 124-38-9 ]
  • [ 136927-64-5 ]
YieldReaction ConditionsOperation in experiment
71% With sodium hydrogencarbonate; trichlorophosphate In acetone PREPARATION 20
1-chloropyrrolo[1,2-a]pyrazine
(A compound of formula (BB))
To pyrrolo[1,2-a]pyrazin-1(2H)-one (0.35 g, 2.61 mmol) was added phosphorous oxychloride (4.0 g, 26.1 mmol).
The reaction mixture was agitated for approximately 16 hours.
The reaction mixture was then made alkaline by the addition of sodium bicarbonate.
The reaction mixture was then extracted with hexane, washed with a saturated sodium bicarbonate solution, dried over MgSO4 and evaporated.
The product was purified by recrystallization in hexane and cooled with a mixture of dry ice and acetone to give the title compound, 1-chloropyrrolo[1,2-a]pyrazine (71percent), m.p. 56°-57° C.
Reference: [1] Patent: US5041442, 1991, A,
  • 3
  • [ 4513-94-4 ]
  • [ 136927-63-4 ]
Reference: [1] Patent: WO2007/38387, 2007, A2, . Location in patent: Page/Page column 80
  • 4
  • [ 219783-00-3 ]
  • [ 136927-63-4 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 1, p. 111 - 115
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