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[ CAS No. 19838-07-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19838-07-4
Chemical Structure| 19838-07-4
Structure of 19838-07-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19838-07-4 ]

CAS No. :19838-07-4 MDL No. :MFCD01646120
Formula : C5H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LDQRWMQHTORUIY-UHFFFAOYSA-N
M.W : 110.11 Pubchem ID :88276
Synonyms :

Calculated chemistry of [ 19838-07-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.82
TPSA : 45.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : -0.73
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.62
Solubility : 26.5 mg/ml ; 0.241 mol/l
Class : Very soluble
Log S (Ali) : 0.25
Solubility : 194.0 mg/ml ; 1.76 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.44 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 19838-07-4 ]

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 [ 19838-07-4 ]

* 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.

  • Downstream synthetic route of [ 19838-07-4 ]

[ 19838-07-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 131543-46-9 ]
  • [ 35320-22-0 ]
  • [ 19838-07-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; sodium hydrogencarbonate; In methanol; chloroform; water; Step 2 3-Methyl-2-hydroxypyrazine <strong>[35320-22-0]D-alanine amide</strong>(7.5 g, 60.2 mmol) was suspended in MeOH (100 mL). H2 O (10 mL) was added to dissolve the solid. The solution was cooled to -30. Glyoxal (72.2 mmol, 8.28 mL of 40% weight solution) was added in one portion. 12.5 N NaOH (12 mL) was added dropwise over 20 minutes. The resulting mixture was stirred at -30 for 40 minutes then at room temperature for another 3 hours. The reaction mixture was placed in refrigerator overnight. The yellow suspension was cooled to 0 and then treated with concentrated HCl (15 mL) followed by NaHCO3 (12.3 g). The resulting neutral mixture was filtered through a frit. The filtrate was added to H2 O (12 mL) and concentrated to remove MeOH. The residue was treated with 100 mL MeOH and filtered to remove the salt. The filtrate was concentrated again to yield a tacky solid that was shaken with CHCl3 (100 mL). Just enough water was added to make the dark aqueous phase supernatant (~15 mL). This aqueous layer was extracted with CHCl3 (6*, 50 mL portions). The organic layers were combined and dried (MgSO4), filtered and concentrated to yield 3-methyl-2-hydroxypyrazine as an off-white solid. 1 H NMR (400 MHz, CDCl3) delta 12.52 (bs, 1H); 7.37 (d, 2H); 7.14 (d, 2H); 2.48 (s, 3H).
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