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[ CAS No. 67074-71-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67074-71-9
Chemical Structure| 67074-71-9
Chemical Structure| 67074-71-9
Structure of 67074-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67074-71-9 ]

CAS No. :67074-71-9 MDL No. :MFCD19704622
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BSQBDLZRKDSFOK-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :45099686
Synonyms :

Calculated chemistry of [ 67074-71-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.89
TPSA : 67.75 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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 6.46 mg/ml ; 0.0364 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 24.5 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.829 mg/ml ; 0.00468 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 67074-71-9 ]

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

Application In Synthesis of [ 67074-71-9 ]

* 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 [ 67074-71-9 ]

[ 67074-71-9 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
2-Amino-3-(methylamino)-pyridin, Oxalsaeurediethylester;
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