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[ CAS No. 1209646-17-2 ] {[proInfo.proName]}

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Chemical Structure| 1209646-17-2
Chemical Structure| 1209646-17-2
Structure of 1209646-17-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1209646-17-2 ]

CAS No. :1209646-17-2 MDL No. :MFCD12923092
Formula : C14H20N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ANDWAJHNYJXSJC-UHFFFAOYSA-N
M.W : 308.33 Pubchem ID :45789761
Synonyms :

Calculated chemistry of [ 1209646-17-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.19
TPSA : 95.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.47
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.1
Solubility : 2.44 mg/ml ; 0.0079 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 1.37 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 6.25 mg/ml ; 0.0203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.01

Safety of [ 1209646-17-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1209646-17-2 ]

* 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 [ 1209646-17-2 ]
  • Downstream synthetic route of [ 1209646-17-2 ]

[ 1209646-17-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1215626-40-6 ]
  • [ 1209646-17-2 ]
YieldReaction ConditionsOperation in experiment
7.90 g With water; sodium hydroxide In ethanol for 4 h; To a stirred suspension of I-76 (8.60 g, 26.68 mmol) in ethanol (250 ml) is added 5M NaOH (26.68 ml, 133.39 mmol) at room temperature. The mixture becomes homogenous before a persisting precipitate forms and becomes a solid mass. Water (200 ml) is added and the mixture is stirred for 4 h after which time the reaction appears complete. The light brown sludge is poured into a beaker and treated with water. AcOH is added to reach acidic pH and the product is extracted into DCM (2×). The combined organics are dried over anhydrous MgSO4, filtered and concentrated to give the product as a solid which is suspended in heptanes. The solid is collected via filtration and washed with heptanes to give I-77 (7.90 g); m/z 309.4 [M+H].
300 mg With ethanol; sodium hydroxide In tetrahydrofuran at 60℃; for 2 h; Methyl 5-(4-(tert-butoxycarbonyl) piperazin- 1 -yl) pyrazine-2-carboxylate (2 g, crude) was added into a solution of EtOH (5 ml), THF (5 ml) and NaOH (2 N, 5 ml). The mixture was stirred at 60° C. for 2 h. When the reaction finished, the pH was adjusted to 1 and it was extracted by EA, concentrated to afford the pink solid. (300 mg, 15percent yield, 2 steps).
Reference: [1] Patent: WO2012/24150, 2012, A1, . Location in patent: Page/Page column 130
[2] Patent: WO2012/27322, 2012, A1, . Location in patent: Page/Page column 102
[3] Patent: WO2012/40139, 2012, A1, . Location in patent: Page/Page column 100
[4] Patent: US2013/195879, 2013, A1, . Location in patent: Paragraph 0266
[5] Patent: US2018/141923, 2018, A1, . Location in patent: Paragraph 0474; 0477; 0478
  • 2
  • [ 33332-25-1 ]
  • [ 1209646-17-2 ]
Reference: [1] Patent: WO2012/27322, 2012, A1,
[2] Patent: US2013/195879, 2013, A1,
[3] Patent: US2018/141923, 2018, A1,
[4] Patent: WO2012/40139, 2012, A1,
[5] Patent: WO2012/24150, 2012, A1,
  • 3
  • [ 57260-71-6 ]
  • [ 1209646-17-2 ]
Reference: [1] Patent: WO2012/27322, 2012, A1,
[2] Patent: US2013/195879, 2013, A1,
[3] Patent: US2018/141923, 2018, A1,
[4] Patent: WO2012/40139, 2012, A1,
[5] Patent: WO2012/24150, 2012, A1,
  • 4
  • [ 34604-60-9 ]
  • [ 1209646-17-2 ]
Reference: [1] Patent: WO2012/40139, 2012, A1,
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