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[ CAS No. 2893-33-6 ] {[proInfo.proName]}

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Chemical Structure| 2893-33-6
Chemical Structure| 2893-33-6
Structure of 2893-33-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2893-33-6 ]

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Product Details of [ 2893-33-6 ]

CAS No. :2893-33-6 MDL No. :MFCD00129021
Formula : C7H3N3 Boiling Point : -
Linear Structure Formula :C5H3N(CN)2 InChI Key :XNPMXMIWHVZGMJ-UHFFFAOYSA-N
M.W : 129.12 Pubchem ID :76164
Synonyms :

Calculated chemistry of [ 2893-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.67
TPSA : 60.47 ?2

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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 2.64 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 1.97 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.895 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 2893-33-6 ]

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 [ 2893-33-6 ]

* 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 [ 2893-33-6 ]
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