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[ CAS No. 722447-33-8 ] {[proInfo.proName]}

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Chemical Structure| 722447-33-8
Chemical Structure| 722447-33-8
Structure of 722447-33-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 722447-33-8 ]

CAS No. :722447-33-8 MDL No. :MFCD22194450
Formula : C5H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :DMZVRJHJGBNINH-UHFFFAOYSA-N
M.W : 189.01 Pubchem ID :21560634
Synonyms :

Calculated chemistry of [ 722447-33-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.17
TPSA : 58.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.53
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) : -1.86
Solubility : 2.58 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 7.89 mg/ml ; 0.0418 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.707 mg/ml ; 0.00374 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 722447-33-8 ]

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

Application In Synthesis of [ 722447-33-8 ]

* 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 [ 722447-33-8 ]

[ 722447-33-8 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
3-Brom-5-nitro-4-pyridon, H2/Ni;
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