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[ CAS No. 20721-18-0 ] {[proInfo.proName]}

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Chemical Structure| 20721-18-0
Chemical Structure| 20721-18-0
Structure of 20721-18-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20721-18-0 ]

CAS No. :20721-18-0 MDL No. :MFCD08705761
Formula : C5H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KXUOIHWSSNTEPE-UHFFFAOYSA-N
M.W : 110.11 Pubchem ID :285725
Synonyms :

Calculated chemistry of [ 20721-18-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.02
TPSA : 46.01 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.43 mg/ml ; 0.0312 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 6.59 mg/ml ; 0.0598 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 4.36 mg/ml ; 0.0396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 20721-18-0 ]

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 [ 20721-18-0 ]

* 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 [ 20721-18-0 ]
  • Downstream synthetic route of [ 20721-18-0 ]

[ 20721-18-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20721-18-0 ]
  • [ 5521-56-2 ]
Reference： [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1580,1582
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