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[ CAS No. 850349-42-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 850349-42-7
Chemical Structure| 850349-42-7
Chemical Structure| 850349-42-7
Structure of 850349-42-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 850349-42-7 ]

CAS No. :850349-42-7 MDL No. :MFCD07779193
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MMKXAIFWQDIXBH-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :17749961
Synonyms :

Calculated chemistry of [ 850349-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.27
TPSA : 56.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.37 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.96 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.89 mg/ml ; 0.0163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 850349-42-7 ]

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

Application In Synthesis of [ 850349-42-7 ]

* 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 [ 850349-42-7 ]

[ 850349-42-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 850349-42-7 ]
  • [ 1029144-45-3 ]
YieldReaction ConditionsOperation in experiment
99% With sodium hydroxide; water; In 1,4-dioxane; at 20.0℃; for 0.75h; PREPARATIVE EXAMPLE 10; Commercially available Imidazo[l,2-a]pyrazine-8-carboxylic acid methyl ester (337 mg) was dissolved in 1,4-dioxane (25 ml) and H2O (58 ml) and treated with 1 M NaOH (2.4 ml). The mixture was stirred at room temperature for 45 Min and the solvents evaporated to afford the crude title compound (MH+ = 164).
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