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[ CAS No. 4562-27-0 ] {[proInfo.proName]}

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Chemical Structure| 4562-27-0
Chemical Structure| 4562-27-0
Structure of 4562-27-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4562-27-0 ]

CAS No. :4562-27-0 MDL No. :MFCD00006664
Formula : C4H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DNCYBUMDUBHIJZ-UHFFFAOYSA-N
M.W : 96.09 Pubchem ID :20695
Synonyms :

Calculated chemistry of [ 4562-27-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 24.86
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.59
Log Po/w (XLOGP3) : -1.38
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : -0.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.2
Solubility : 60.5 mg/ml ; 0.63 mol/l
Class : Very soluble
Log S (Ali) : 0.92
Solubility : 799.0 mg/ml ; 8.32 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.47
Solubility : 3.23 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 4562-27-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4562-27-0 ]

* 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.

  • Upstream synthesis route of [ 4562-27-0 ]
  • Downstream synthetic route of [ 4562-27-0 ]

[ 4562-27-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51953-17-4 ]
  • [ 4562-27-0 ]
Reference: [1] Journal of Molecular Structure, 1994, vol. 322, p. 113 - 130
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