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[ CAS No. 77994-12-8 ] {[proInfo.proName]}

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Chemical Structure| 77994-12-8
Chemical Structure| 77994-12-8
Structure of 77994-12-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77994-12-8 ]

CAS No. :77994-12-8 MDL No. :MFCD18427067
Formula : C4H6N4O Boiling Point : -
Linear Structure Formula :- InChI Key :BUXQSBATTZNERM-UHFFFAOYSA-N
M.W : 126.12 Pubchem ID :14893038
Synonyms :

Calculated chemistry of [ 77994-12-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 33.67
TPSA : 97.79 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) : -8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.01
Log Po/w (XLOGP3) : -1.77
Log Po/w (WLOGP) : -1.05
Log Po/w (MLOGP) : -1.41
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.0
Solubility : 126.0 mg/ml ; 1.0 mol/l
Class : Very soluble
Log S (Ali) : 0.23
Solubility : 215.0 mg/ml ; 1.71 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.8
Solubility : 20.0 mg/ml ; 0.158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 77994-12-8 ]

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

Application In Synthesis of [ 77994-12-8 ]

* 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.

  • Upstream synthesis route of [ 77994-12-8 ]
  • Downstream synthetic route of [ 77994-12-8 ]

[ 77994-12-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7254-29-7 ]
  • [ 77994-12-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 14, p. 2478 - 2484
[2] Chemistry - An Asian Journal, 2011, vol. 6, # 5, p. 1252 - 1262
  • 2
  • [ 118726-33-3 ]
  • [ 77994-12-8 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 4897,4899
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