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[ CAS No. 23229-25-6 ] {[proInfo.proName]}

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Chemical Structure| 23229-25-6
Chemical Structure| 23229-25-6
Structure of 23229-25-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23229-25-6 ]

CAS No. :23229-25-6 MDL No. :MFCD09834804
Formula : C4H2Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXKQTRCEKQCAGH-UHFFFAOYSA-N
M.W : 237.88 Pubchem ID :20361700
Synonyms :

Calculated chemistry of [ 23229-25-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.43
TPSA : 25.78 ?2

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.226 mg/ml ; 0.000949 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.43 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.103 mg/ml ; 0.000434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 23229-25-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23229-25-6 ]

* 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 [ 23229-25-6 ]

[ 23229-25-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 23229-25-6 ]
  • [ 5932-27-4 ]
  • 1-(6-Bromo-pyrazin-2-yl)-1H-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
  • [ 188626-19-9 ]
  • 2
  • [ 110-91-8 ]
  • [ 23229-25-6 ]
  • [ 848841-62-3 ]
YieldReaction ConditionsOperation in experiment
at 0 - 20℃; for 5h; 19a) 4- (6-BROMO-PYRAZIN-2-YI)-MORPHOLINE PBr3 (11 g, 36.9 mmol, 5.5 eq) is added to 2, 6-dichloro-pyrazine (1.0 g, 6.7 mmol, 1 eq) at rt and heated to 150 °C for 24 h. This solution is dried in vacuum and the residue is dissolved in CH2CI2 (50 mL). The organics are washed with H20, brine and dried. Morpholine is added to this solution dropwise at 0 °C and warmed to rt in 5 h. The solution is washed with H20 and brine. Chromatography (SiO2, 10-60percent EtOAc-hexanes gradient elution) provides product 4-(6-BROMO-PYRAZIN-2-YL)-MORPHOLINE (0.5 g, 31 percent). MS/ESI, M+1 = 246.01, H NMR (400 MHz, CDCI3) 8 7.99 (s, 1 H), 7.95 (s, 1 H), 3.82 (t, J = 4.0 Hz, 4H), 3.58 (t, J = 4.0 Hz, 4H).
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